Entering Link 1 = C:\G09W\l1.exe PID= 768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\SI-SI-SIINPUT.chk ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- SiSiSi Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -2.02182 -0.35152 -0.00001 Si 0. 0.87097 0. Si 2.02182 -0.35152 -0.00001 Cl 3.69182 1.00606 -0.00026 Cl 2.11069 -1.59675 -1.75658 Cl 2.1109 -1.59638 1.75682 Cl 0. 2.11794 -1.77057 Cl 0. 2.1179 1.77058 Cl -3.69182 1.00606 0.00012 Cl -2.11071 -1.59664 1.75665 Cl -2.11087 -1.59648 -1.75676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -2.021817 -0.351523 -0.000005 2 14 0 0.000000 0.870971 -0.000004 3 14 0 2.021817 -0.351523 -0.000006 4 17 0 3.691820 1.006061 -0.000263 5 17 0 2.110687 -1.596752 -1.756580 6 17 0 2.110901 -1.596376 1.756824 7 17 0 -0.000004 2.117937 -1.770565 8 17 0 0.000004 2.117904 1.770583 9 17 0 -3.691820 1.006061 0.000119 10 17 0 -2.110715 -1.596643 1.756648 11 17 0 -2.110873 -1.596484 -1.756756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.362676 0.000000 3 Si 4.043634 2.362676 0.000000 4 Cl 5.872707 3.694291 2.152195 0.000000 5 Cl 4.659800 3.691912 2.155005 3.515575 0.000000 6 Cl 4.659986 3.691903 2.155005 3.515585 3.513404 7 Cl 3.649773 2.165597 3.649777 4.242617 4.272485 8 Cl 3.649769 2.165599 3.649765 4.242829 5.540265 9 Cl 2.152195 3.694291 5.872707 7.383640 6.597705 10 Cl 2.155007 3.691892 4.659826 6.597743 5.492086 11 Cl 2.155002 3.691923 4.659960 6.597708 4.221560 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.540263 0.000000 8 Cl 4.272230 3.541148 0.000000 9 Cl 6.597747 4.242770 4.242676 0.000000 10 Cl 4.221616 5.540256 4.272375 3.515587 0.000000 11 Cl 5.492597 4.272339 5.540271 3.515572 3.513404 11 11 Cl 0.000000 Stoichiometry Cl8Si3 Framework group C1[X(Cl8Si3)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -2.021817 -0.351523 -0.000005 2 14 0 0.000000 0.870971 -0.000004 3 14 0 2.021817 -0.351523 -0.000006 4 17 0 3.691820 1.006061 -0.000263 5 17 0 2.110687 -1.596752 -1.756580 6 17 0 2.110901 -1.596376 1.756824 7 17 0 -0.000004 2.117937 -1.770565 8 17 0 0.000004 2.117904 1.770583 9 17 0 -3.691820 1.006061 0.000119 10 17 0 -2.110715 -1.596643 1.756648 11 17 0 -2.110873 -1.596484 -1.756756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558788 0.2057684 0.1963145 Standard basis: LANL2DZ (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 132 primitive gaussians, 88 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 282.2829839759 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8705577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -131.468463912 A.U. after 14 cycles Convg = 0.1575D-08 -V/T = 3.6378 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 88 NOA= 34 NOB= 34 NVA= 54 NVB= 54 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. LDataN: DoStor=T MaxTD1= 4 Len= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8471565. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 5.10D-15 2.78D-09 XBig12= 2.07D+02 7.54D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.10D-15 2.78D-09 XBig12= 2.07D+01 9.52D-01. 33 vectors produced by pass 2 Test12= 5.10D-15 2.78D-09 XBig12= 1.93D-01 9.61D-02. 33 vectors produced by pass 3 Test12= 5.10D-15 2.78D-09 XBig12= 1.35D-03 9.20D-03. 33 vectors produced by pass 4 Test12= 5.10D-15 2.78D-09 XBig12= 3.24D-06 4.08D-04. 28 vectors produced by pass 5 Test12= 5.10D-15 2.78D-09 XBig12= 2.81D-09 1.62D-05. 8 vectors produced by pass 6 Test12= 5.10D-15 2.78D-09 XBig12= 3.51D-12 4.84D-07. 3 vectors produced by pass 7 Test12= 5.10D-15 2.78D-09 XBig12= 3.19D-15 1.25D-08. Inverted reduced A of dimension 204 with in-core refinement. Isotropic polarizability for W= 0.000000 141.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90176 -0.89884 -0.88464 -0.86660 -0.86482 Alpha occ. eigenvalues -- -0.86473 -0.86451 -0.86233 -0.64202 -0.59100 Alpha occ. eigenvalues -- -0.54235 -0.47118 -0.47021 -0.47021 -0.46097 Alpha occ. eigenvalues -- -0.45538 -0.44991 -0.44508 -0.39398 -0.38856 Alpha occ. eigenvalues -- -0.38698 -0.38402 -0.38316 -0.38265 -0.37578 Alpha occ. eigenvalues -- -0.37563 -0.37316 -0.36737 -0.36627 -0.36566 Alpha occ. eigenvalues -- -0.36439 -0.36143 -0.36024 -0.33884 Alpha virt. eigenvalues -- -0.13819 -0.12024 -0.11704 -0.10729 -0.05651 Alpha virt. eigenvalues -- -0.05314 -0.05169 0.00665 0.01559 0.02140 Alpha virt. eigenvalues -- 0.22119 0.23919 0.26284 0.26887 0.27486 Alpha virt. eigenvalues -- 0.28014 0.29994 0.33218 0.37824 0.62016 Alpha virt. eigenvalues -- 0.63349 0.64278 0.66092 0.66234 0.67826 Alpha virt. eigenvalues -- 0.68142 0.68602 0.68888 0.69632 0.69836 Alpha virt. eigenvalues -- 0.70423 0.70825 0.71857 0.72881 0.73796 Alpha virt. eigenvalues -- 0.74148 0.74180 0.74588 0.75992 0.76865 Alpha virt. eigenvalues -- 0.77369 0.77475 0.82752 4.30783 6.03466 Alpha virt. eigenvalues -- 6.40503 6.60063 6.66058 6.74937 7.16852 Alpha virt. eigenvalues -- 7.35288 10.58116 12.67360 14.00352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.90176 -0.89884 -0.88464 -0.86660 -0.86482 1 1 Si 1S 0.12336 -0.12570 -0.02969 0.00000 0.00331 2 2S 0.06490 -0.08721 -0.03397 0.00000 0.00348 3 3PX -0.02294 0.03216 0.01887 0.00000 -0.04263 4 3PY -0.01565 0.01962 0.01881 0.00000 0.06606 5 3PZ 0.00000 0.00000 0.00000 -0.07113 -0.00006 6 4PX 0.00920 -0.02479 -0.02259 0.00000 0.00639 7 4PY 0.00631 -0.01998 -0.00596 0.00000 -0.00881 8 4PZ 0.00000 0.00000 0.00000 0.01130 0.00001 9 2 Si 1S 0.06961 0.00000 0.13559 0.00000 -0.00824 10 2S 0.01322 0.00000 0.10208 0.00000 -0.00687 11 3PX 0.00000 0.02081 0.00000 0.00000 0.00000 12 3PY 0.01136 0.00000 0.07027 0.00000 0.00079 13 3PZ 0.00000 0.00000 0.00000 -0.05533 -0.00001 14 4PX 0.00000 -0.04916 0.00000 0.00000 0.00000 15 4PY 0.00429 0.00000 -0.03196 0.00000 0.00850 16 4PZ 0.00000 0.00000 0.00000 -0.00077 0.00000 17 3 Si 1S 0.12336 0.12570 -0.02969 0.00000 0.00331 18 2S 0.06490 0.08721 -0.03397 0.00000 0.00348 19 3PX 0.02294 0.03216 -0.01887 0.00000 0.04263 20 3PY -0.01565 -0.01962 0.01881 -0.00001 0.06606 21 3PZ 0.00000 0.00000 0.00000 -0.07113 0.00006 22 4PX -0.00920 -0.02479 0.02259 0.00000 -0.00639 23 4PY 0.00631 0.01998 -0.00596 0.00000 -0.00881 24 4PZ 0.00000 0.00000 0.00000 0.01130 -0.00001 25 4 Cl 1S 0.19614 0.21435 -0.05744 0.00001 0.34413 26 2S 0.12633 0.13965 -0.04042 0.00000 0.24654 27 3PX -0.03225 -0.03404 0.00842 0.00000 -0.04115 28 3PY -0.02621 -0.02860 0.00756 0.00000 -0.03055 29 3PZ 0.00000 0.00001 0.00000 -0.00340 0.00001 30 4PX -0.01899 -0.02059 0.00227 0.00000 -0.03736 31 4PY -0.01693 -0.01884 0.00874 0.00000 -0.02745 32 4PZ 0.00000 0.00000 0.00000 -0.00394 0.00001 33 5 Cl 1S 0.20285 0.21624 -0.08558 0.25549 -0.16077 34 2S 0.13171 0.14242 -0.05784 0.18470 -0.11603 35 3PX -0.00225 -0.00189 0.00036 -0.00289 0.00399 36 3PY 0.02442 0.02587 -0.00835 0.02358 -0.01145 37 3PZ 0.03469 0.03650 -0.01343 0.02948 -0.02040 38 4PX -0.00096 0.00125 -0.00133 -0.00462 0.00436 39 4PY 0.01487 0.01463 -0.00589 0.02298 -0.01067 40 4PZ 0.02209 0.02454 -0.00911 0.02717 -0.01902 41 6 Cl 1S 0.20284 0.21623 -0.08557 -0.25550 -0.16026 42 2S 0.13171 0.14241 -0.05783 -0.18471 -0.11566 43 3PX -0.00225 -0.00190 0.00036 0.00290 0.00399 44 3PY 0.02441 0.02586 -0.00835 -0.02357 -0.01140 45 3PZ -0.03469 -0.03650 0.01343 0.02949 0.02035 46 4PX -0.00096 0.00125 -0.00133 0.00463 0.00436 47 4PY 0.01487 0.01462 -0.00588 -0.02298 -0.01062 48 4PZ -0.02209 -0.02455 0.00911 0.02717 0.01897 49 7 Cl 1S 0.11883 0.00000 0.36452 0.19551 -0.02073 50 2S 0.07740 0.00000 0.24902 0.13929 -0.01492 51 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 52 3PY -0.01453 0.00000 -0.03785 -0.01847 0.00244 53 3PZ 0.01971 0.00000 0.05472 0.02208 -0.00258 54 4PX 0.00000 0.00557 0.00000 0.00000 0.00000 55 4PY -0.00998 0.00000 -0.02642 -0.01881 0.00078 56 4PZ 0.01296 0.00000 0.04113 0.01961 -0.00244 57 8 Cl 1S 0.11883 0.00000 0.36451 -0.19551 -0.02080 58 2S 0.07740 0.00000 0.24901 -0.13929 -0.01497 59 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 60 3PY -0.01453 0.00000 -0.03785 0.01847 0.00244 61 3PZ -0.01971 0.00000 -0.05472 0.02208 0.00259 62 4PX 0.00000 0.00557 0.00000 0.00000 0.00000 63 4PY -0.00998 0.00000 -0.02642 0.01881 0.00078 64 4PZ -0.01296 0.00000 -0.04113 0.01961 0.00245 65 9 Cl 1S 0.19614 -0.21435 -0.05744 -0.00003 0.34413 66 2S 0.12634 -0.13964 -0.04042 -0.00002 0.24655 67 3PX 0.03225 -0.03404 -0.00842 0.00000 0.04115 68 3PY -0.02621 0.02859 0.00756 0.00000 -0.03055 69 3PZ 0.00000 0.00000 0.00000 -0.00340 -0.00001 70 4PX 0.01899 -0.02059 -0.00227 0.00000 0.03736 71 4PY -0.01693 0.01884 0.00874 0.00000 -0.02745 72 4PZ 0.00000 0.00000 0.00000 -0.00394 -0.00001 73 10 Cl 1S 0.20284 -0.21622 -0.08557 -0.25549 -0.16076 74 2S 0.13171 -0.14241 -0.05783 -0.18470 -0.11603 75 3PX 0.00225 -0.00189 -0.00036 -0.00289 -0.00399 76 3PY 0.02442 -0.02587 -0.00835 -0.02358 -0.01145 77 3PZ -0.03469 0.03650 0.01343 0.02949 0.02040 78 4PX 0.00096 0.00125 0.00133 -0.00462 -0.00436 79 4PY 0.01487 -0.01462 -0.00589 -0.02298 -0.01067 80 4PZ -0.02209 0.02454 0.00911 0.02717 0.01902 81 11 Cl 1S 0.20285 -0.21623 -0.08558 0.25552 -0.16027 82 2S 0.13171 -0.14242 -0.05783 0.18472 -0.11567 83 3PX 0.00225 -0.00190 -0.00036 0.00290 -0.00399 84 3PY 0.02442 -0.02586 -0.00835 0.02358 -0.01141 85 3PZ 0.03469 -0.03650 -0.01343 0.02949 -0.02035 86 4PX 0.00096 0.00125 0.00133 0.00463 -0.00435 87 4PY 0.01487 -0.01462 -0.00588 0.02298 -0.01062 88 4PZ 0.02209 -0.02455 -0.00911 0.02717 -0.01897 6 7 8 9 10 O O O O O Eigenvalues -- -0.86473 -0.86451 -0.86233 -0.64202 -0.59100 1 1 Si 1S 0.00000 -0.00082 0.00000 0.18288 0.27039 2 2S 0.00000 0.00237 0.00000 0.15107 0.30938 3 3PX 0.00006 0.04268 0.00000 0.08318 0.02105 4 3PY -0.00009 -0.06871 0.00000 0.04083 0.02154 5 3PZ -0.07910 0.00005 -0.03446 0.00000 0.00000 6 4PX -0.00001 -0.01047 0.00000 0.00665 0.06162 7 4PY 0.00002 0.01834 0.00000 0.01080 0.03983 8 4PZ 0.01436 -0.00001 0.01447 0.00000 0.00000 9 2 Si 1S 0.00001 0.00000 0.00000 0.30447 0.00000 10 2S 0.00000 0.00000 0.00000 0.27939 0.00000 11 3PX 0.00000 0.00252 0.00000 0.00000 -0.16132 12 3PY 0.00000 0.00000 0.00000 -0.07448 0.00000 13 3PZ 0.00000 -0.00001 0.09271 0.00000 0.00000 14 4PX 0.00000 0.00908 0.00000 0.00000 0.04698 15 4PY -0.00001 0.00000 0.00000 -0.03784 0.00000 16 4PZ 0.00000 0.00000 -0.02415 0.00000 0.00000 17 3 Si 1S 0.00000 0.00082 0.00000 0.18288 -0.27039 18 2S 0.00000 -0.00237 0.00000 0.15107 -0.30938 19 3PX -0.00001 0.04268 0.00001 -0.08318 0.02105 20 3PY -0.00001 0.06871 0.00001 0.04083 -0.02154 21 3PZ 0.07910 -0.00005 -0.03446 0.00000 0.00000 22 4PX 0.00000 -0.01047 0.00000 -0.00665 0.06162 23 4PY 0.00000 -0.01834 0.00000 0.01080 -0.03983 24 4PZ -0.01436 0.00001 0.01447 0.00000 0.00000 25 4 Cl 1S -0.00011 0.33777 0.00007 -0.08147 0.12547 26 2S -0.00007 0.24669 0.00005 -0.08776 0.13233 27 3PX 0.00001 -0.04011 -0.00001 -0.03738 0.08067 28 3PY 0.00001 -0.02964 -0.00001 -0.01663 0.05517 29 3PZ 0.00367 0.00000 -0.00124 0.00000 -0.00001 30 4PX 0.00001 -0.03878 -0.00001 -0.01538 0.04642 31 4PY 0.00001 -0.02786 -0.00001 -0.00635 0.03674 32 4PZ 0.00428 0.00000 -0.00232 0.00000 -0.00001 33 5 Cl 1S -0.29241 -0.16834 0.14100 -0.08875 0.11880 34 2S -0.21132 -0.12287 0.10387 -0.09129 0.12666 35 3PX 0.00317 0.00364 -0.00188 -0.01342 0.00868 36 3PY -0.02677 -0.01235 0.01254 0.02852 -0.05745 37 3PZ -0.03364 -0.02128 0.01589 0.03123 -0.07380 38 4PX 0.00300 0.00441 -0.00013 -0.00707 -0.00160 39 4PY -0.02564 -0.01071 0.01173 0.01164 -0.03121 40 4PZ -0.03116 -0.02137 0.01573 0.01453 -0.04605 41 6 Cl 1S 0.29251 -0.16860 -0.14107 -0.08875 0.11880 42 2S 0.21138 -0.12306 -0.10392 -0.09129 0.12666 43 3PX -0.00318 0.00365 0.00188 -0.01343 0.00869 44 3PY 0.02677 -0.01237 -0.01254 0.02851 -0.05743 45 3PZ -0.03365 0.02131 0.01590 -0.03123 0.07381 46 4PX -0.00301 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-0.11320 0.05398 -0.29679 -0.09800 56 57 58 59 60 V V V V V Eigenvalues -- 0.64278 0.66092 0.66234 0.67826 0.68142 1 1 Si 1S 0.00001 0.07836 0.06483 -0.07190 0.02395 2 2S 0.00015 0.66983 0.66275 -0.47043 0.13220 3 3PX 0.00004 -0.03141 0.07061 0.13479 -0.01764 4 3PY -0.00004 -0.05069 -0.11114 0.00379 0.04279 5 3PZ 0.04527 0.00000 -0.00001 0.00000 -0.00002 6 4PX -0.00012 -0.28595 -0.28173 -0.04786 -0.20497 7 4PY 0.00016 -0.18754 0.74074 0.56087 0.28714 8 4PZ -0.82902 0.00012 0.00018 0.00009 -0.00001 9 2 Si 1S 0.00001 0.00747 0.00000 0.00000 -0.09228 10 2S 0.00008 0.21759 0.00000 0.00000 -0.69707 11 3PX -0.00004 0.00000 -0.20556 -0.17023 0.00000 12 3PY 0.00000 -0.01418 0.00000 0.00000 -0.10464 13 3PZ -0.29556 0.00003 0.00001 0.00000 0.00002 14 4PX 0.00021 0.00001 0.94091 0.40338 0.00000 15 4PY 0.00001 0.19803 0.00000 0.00000 -0.57967 16 4PZ 1.22215 -0.00016 -0.00018 -0.00012 0.00003 17 3 Si 1S 0.00000 0.07836 -0.06484 0.07190 0.02395 18 2S -0.00002 0.66982 -0.66276 0.47043 0.13220 19 3PX 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4PX -0.00013 -0.00016 0.82538 -0.61467 0.00014 71 4PY 0.00001 0.00005 -0.13743 0.15375 -0.00020 72 4PZ 0.46739 -0.14726 0.00002 -0.00006 -0.40994 73 10 Cl 1S 0.03204 0.01439 -0.01389 0.04318 -0.06940 74 2S 0.06512 -0.02492 -0.00619 0.08365 -0.15339 75 3PX -0.20046 -0.25143 0.23931 -0.25582 0.14732 76 3PY -0.13633 -0.43180 0.06206 -0.12819 0.22604 77 3PZ 0.24134 -0.04342 -0.15001 0.29010 -0.40485 78 4PX 0.20808 0.25837 -0.26797 0.30396 -0.16028 79 4PY 0.19343 0.45853 -0.06878 0.15121 -0.34360 80 4PZ -0.30236 0.01434 0.18537 -0.39115 0.50133 81 11 Cl 1S -0.03203 -0.01435 -0.01389 0.04326 0.06936 82 2S -0.06512 0.02502 -0.00617 0.08377 0.15330 83 3PX 0.20036 0.25135 0.23947 -0.25612 -0.14724 84 3PY 0.13628 0.43178 0.06207 -0.12878 -0.22589 85 3PZ 0.24125 -0.04366 0.14999 -0.29042 -0.40460 86 4PX -0.20796 -0.25827 -0.26815 0.30430 0.16017 87 4PY -0.19337 -0.45849 -0.06879 0.15193 0.34343 88 4PZ -0.30224 0.01468 -0.18534 0.39158 0.50098 66 67 68 69 70 V V V V V Eigenvalues -- 0.70825 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-0.04350 -0.11754 81 11 Cl 1S 0.04457 -0.00116 0.00250 -0.01901 0.01112 82 2S 0.05318 -0.02687 0.00864 -0.04713 0.09705 83 3PX -0.17195 -0.08398 -0.28492 -0.38549 0.14899 84 3PY -0.27895 -0.43737 0.09157 0.30174 0.35346 85 3PZ -0.23236 0.31208 -0.01380 0.02178 -0.05693 86 4PX 0.19622 0.09817 0.31873 0.40656 -0.18786 87 4PY 0.34890 0.45745 -0.08409 -0.35216 -0.41154 88 4PZ 0.28781 -0.33340 0.01592 -0.04341 0.11616 71 72 73 74 75 V V V V V Eigenvalues -- 0.74180 0.74588 0.75992 0.76865 0.77369 1 1 Si 1S 0.00024 0.04676 0.00001 0.00003 -0.02807 2 2S 0.00358 0.46866 0.00009 0.00012 0.14966 3 3PX 0.00063 -0.23285 0.00008 -0.00011 0.11888 4 3PY -0.00086 0.07742 -0.00019 -0.00011 0.33950 5 3PZ 0.07798 -0.00014 -0.33289 0.33758 0.00005 6 4PX 0.00268 1.00720 -0.00014 0.00042 -0.09004 7 4PY 0.00460 0.02260 0.00049 0.00035 -0.95357 8 4PZ -0.31302 0.00020 0.93769 -0.76980 -0.00011 9 2 Si 1S -0.00001 -0.04553 0.00001 -0.00001 -0.02059 10 2S -0.00023 -0.92204 -0.00001 -0.00050 0.43039 11 3PX -0.00082 0.00000 -0.00001 0.00001 0.00000 12 3PY 0.00004 -0.06544 0.00005 0.00011 -0.46934 13 3PZ -0.47690 0.00008 0.15253 0.00000 0.00000 14 4PX 0.00884 0.00000 0.00024 -0.00004 0.00000 15 4PY 0.00009 0.96124 -0.00015 0.00007 1.15893 16 4PZ 0.98404 -0.00016 -0.70176 0.00000 -0.00003 17 3 Si 1S -0.00021 0.04676 -0.00001 0.00003 -0.02807 18 2S -0.00340 0.46866 -0.00015 0.00014 0.14966 19 3PX 0.00076 0.23285 0.00009 0.00013 -0.11888 20 3PY 0.00085 0.07742 0.00010 -0.00004 0.33950 21 3PZ 0.07798 0.00009 -0.33289 -0.33758 -0.00013 22 4PX 0.00222 -1.00720 -0.00009 -0.00048 0.09004 23 4PY -0.00448 0.02260 -0.00025 0.00023 -0.95358 24 4PZ -0.31302 -0.00006 0.93768 0.76981 0.00034 25 4 Cl 1S -0.00018 0.01057 0.00001 0.00001 0.01066 26 2S 0.00052 0.20242 0.00013 0.00009 0.16871 27 3PX -0.00028 -0.55156 -0.00002 -0.00021 0.04367 28 3PY -0.00274 0.14824 -0.00018 0.00013 -0.30393 29 3PZ 0.00226 -0.00055 0.63191 0.36345 0.00015 30 4PX 0.00012 0.62490 -0.00002 0.00024 -0.15491 31 4PY 0.00318 -0.25232 0.00017 -0.00021 0.36190 32 4PZ 0.03304 0.00061 -0.80467 -0.49913 -0.00020 33 5 Cl 1S 0.00286 0.00533 0.02456 0.01874 -0.01890 34 2S -0.07335 -0.02581 0.25508 0.21408 -0.18413 35 3PX 0.17801 -0.40293 0.07999 0.03846 0.09541 36 3PY -0.07357 -0.02927 0.00069 -0.18113 -0.43430 37 3PZ -0.12679 0.02486 0.36093 0.44878 0.05601 38 4PX -0.21245 0.54655 -0.08356 -0.04637 -0.14000 39 4PY 0.06294 0.02799 0.09709 0.28013 0.53634 40 4PZ 0.12586 -0.04346 -0.36278 -0.47421 -0.17028 41 6 Cl 1S -0.00302 0.00531 -0.02456 -0.01873 -0.01892 42 2S 0.07205 -0.02575 -0.25518 -0.21404 -0.18427 43 3PX -0.17618 -0.40216 -0.08023 -0.03890 0.09528 44 3PY 0.06886 -0.02883 -0.00104 0.18130 -0.43412 45 3PZ -0.12763 -0.02514 0.36094 0.44875 -0.05564 46 4PX 0.21015 0.54573 0.08387 0.04699 -0.13985 47 4PY -0.05747 0.02752 -0.09665 -0.28034 0.53611 48 4PZ 0.12751 0.04377 -0.36273 -0.47418 0.16988 49 7 Cl 1S 0.00863 -0.03665 -0.00561 -0.00001 -0.01848 50 2S 0.25965 -0.11958 -0.16633 0.00002 -0.23044 51 3PX 0.00366 -0.00015 0.00000 -0.34382 -0.00010 52 3PY 0.27155 0.23005 0.21392 -0.00004 0.44081 53 3PZ 0.73379 0.15201 0.01713 0.00005 0.07024 54 4PX -0.00469 0.00015 -0.00001 0.41597 0.00012 55 4PY -0.37372 -0.28166 -0.18362 0.00005 -0.56080 56 4PZ -0.77868 -0.24974 -0.05127 -0.00005 -0.21466 57 8 Cl 1S -0.00864 -0.03665 0.00562 -0.00001 -0.01848 58 2S -0.25966 -0.11950 0.16638 0.00002 -0.23042 59 3PX 0.00366 0.00015 0.00000 0.34373 0.00009 60 3PY -0.27153 0.23019 -0.21405 -0.00004 0.44067 61 3PZ 0.73373 -0.15234 0.01714 -0.00005 -0.07016 62 4PX -0.00469 -0.00015 -0.00001 -0.41586 -0.00011 63 4PY 0.37370 -0.28183 0.18378 0.00005 -0.56066 64 4PZ -0.77861 0.25009 -0.05132 0.00005 0.21457 65 9 Cl 1S 0.00018 0.01057 -0.00001 0.00000 0.01066 66 2S -0.00046 0.20242 -0.00017 0.00003 0.16870 67 3PX -0.00008 0.55156 -0.00004 0.00020 -0.04367 68 3PY 0.00278 0.14824 0.00029 0.00021 -0.30393 69 3PZ 0.00226 0.00055 0.63192 -0.36345 -0.00003 70 4PX -0.00013 -0.62490 -0.00002 -0.00025 0.15491 71 4PY -0.00327 -0.25232 -0.00030 -0.00028 0.36190 72 4PZ 0.03304 -0.00062 -0.80467 0.49913 0.00004 73 10 Cl 1S -0.00286 0.00533 -0.02456 0.01874 -0.01891 74 2S 0.07336 -0.02584 -0.25504 0.21411 -0.18418 75 3PX 0.17825 0.40290 0.07996 -0.03851 -0.09538 76 3PY 0.07361 -0.02923 -0.00059 -0.18106 -0.43426 77 3PZ -0.12681 -0.02473 0.36094 -0.44877 -0.05592 78 4PX -0.21276 -0.54652 -0.08353 0.04644 0.13997 79 4PY -0.06300 0.02794 -0.09721 0.28004 0.53628 80 4PZ 0.12588 0.04332 -0.36281 0.47417 0.17019 81 11 Cl 1S 0.00302 0.00531 0.02457 -0.01873 -0.01891 82 2S -0.07205 -0.02572 0.25522 -0.21401 -0.18422 83 3PX -0.17594 0.40218 -0.08026 0.03885 -0.09532 84 3PY -0.06883 -0.02887 0.00114 0.18137 -0.43416 85 3PZ -0.12761 0.02527 0.36093 -0.44876 0.05573 86 4PX 0.20984 -0.54576 0.08390 -0.04693 0.13989 87 4PY 0.05742 0.02757 0.09653 -0.28042 0.53617 88 4PZ 0.12749 -0.04391 -0.36270 0.47421 -0.16997 76 77 78 79 80 V V V V V Eigenvalues -- 0.77475 0.82752 4.30783 6.03466 6.40503 1 1 Si 1S 0.00296 0.00092 0.83907 -0.85088 -0.09437 2 2S 0.09623 0.49719 -0.45091 0.94143 0.28136 3 3PX -0.14115 0.31872 -0.01857 -0.07646 0.05224 4 3PY 0.24693 0.15890 0.04653 -0.03180 -0.05732 5 3PZ -0.00013 0.00002 0.00000 0.00000 -0.00001 6 4PX 0.57160 -0.67883 -0.04855 0.84299 0.71160 7 4PY -0.44759 -0.09515 -0.23353 0.83775 -0.68461 8 4PZ 0.00042 -0.00005 0.00001 -0.00001 -0.00040 9 2 Si 1S 0.00000 0.00000 0.79428 0.00000 0.29344 10 2S 0.00000 0.00000 -0.32929 0.00000 -0.30894 11 3PX -0.05956 -0.64729 0.00000 -0.21485 0.00000 12 3PY 0.00000 0.00000 -0.06238 0.00000 -0.03595 13 3PZ 0.00015 0.00001 0.00000 0.00001 0.00000 14 4PX 0.35756 1.38850 0.00000 1.52828 0.00000 15 4PY 0.00001 0.00000 0.35444 0.00000 1.01767 16 4PZ -0.00053 -0.00002 0.00000 0.00001 0.00024 17 3 Si 1S -0.00296 -0.00092 0.83907 0.85088 -0.09437 18 2S -0.09622 -0.49719 -0.45091 -0.94143 0.28136 19 3PX -0.14116 0.31872 0.01857 -0.07646 -0.05224 20 3PY -0.24692 -0.15890 0.04653 0.03180 -0.05732 21 3PZ -0.00020 0.00000 0.00000 0.00000 0.00002 22 4PX 0.57160 -0.67883 0.04855 0.84299 -0.71160 23 4PY 0.44758 0.09515 -0.23353 -0.83775 -0.68461 24 4PZ 0.00055 0.00002 0.00000 0.00007 0.00033 25 4 Cl 1S -0.03981 0.00681 0.49101 0.52476 -1.20638 26 2S -0.25082 0.18799 -0.43240 -0.58223 1.72605 27 3PX 0.04628 -0.41636 -0.03191 -0.05304 0.11764 28 3PY 0.30745 0.25046 -0.06018 -0.07427 0.10958 29 3PZ 0.00035 0.00004 0.00001 0.00002 0.00000 30 4PX 0.02923 0.49452 0.04257 0.06293 -0.36736 31 4PY -0.29005 -0.42463 0.12265 0.22037 -0.31572 32 4PZ -0.00047 -0.00003 -0.00001 -0.00004 0.00000 33 5 Cl 1S 0.00102 0.00478 0.37382 0.76863 0.44979 34 2S 0.08106 0.06979 -0.39376 -0.98991 -0.67259 35 3PX 0.41875 -0.33444 0.03527 0.03263 -0.03342 36 3PY 0.26656 0.08389 0.00119 0.02734 -0.01403 37 3PZ 0.02992 -0.02951 0.05805 0.11417 0.07675 38 4PX -0.52442 0.47938 -0.07182 -0.12693 0.12949 39 4PY -0.32755 -0.09948 -0.00183 -0.05655 0.03404 40 4PZ 0.00594 0.07037 -0.13851 -0.32204 -0.24456 41 6 Cl 1S 0.00100 0.00477 0.37384 0.76878 0.45044 42 2S 0.08072 0.06979 -0.39376 -0.99011 -0.67347 43 3PX 0.41873 -0.33447 0.03525 0.03261 -0.03344 44 3PY 0.26655 0.08385 0.00118 0.02733 -0.01397 45 3PZ -0.02951 0.02948 -0.05805 -0.11419 -0.07680 46 4PX -0.52442 0.47942 -0.07180 -0.12689 0.12956 47 4PY -0.32767 -0.09945 -0.00180 -0.05653 0.03387 48 4PZ -0.00634 -0.07035 0.13852 0.32210 0.24468 49 7 Cl 1S -0.00001 0.00000 0.46884 -0.00005 0.47032 50 2S -0.00013 0.00000 -0.52195 0.00006 -0.72649 51 3PX 0.37764 0.46198 0.00000 0.00845 -0.00002 52 3PY 0.00005 -0.00002 0.01178 0.00000 0.03170 53 3PZ -0.00006 -0.00003 0.06516 -0.00001 0.09385 54 4PX -0.47348 -0.72346 0.00000 -0.11381 0.00005 55 4PY -0.00001 0.00003 -0.02751 -0.00001 -0.05920 56 4PZ 0.00005 0.00003 -0.16678 0.00001 -0.30434 57 8 Cl 1S 0.00001 0.00000 0.46885 0.00005 0.47079 58 2S 0.00013 0.00000 -0.52196 -0.00006 -0.72716 59 3PX 0.37768 0.46202 0.00000 0.00845 0.00002 60 3PY -0.00004 0.00002 0.01178 0.00000 0.03165 61 3PZ -0.00006 -0.00003 -0.06516 -0.00001 -0.09389 62 4PX -0.47353 -0.72351 0.00000 -0.11382 -0.00005 63 4PY 0.00000 -0.00003 -0.02751 0.00001 -0.05905 64 4PZ 0.00005 0.00003 0.16678 0.00001 0.30446 65 9 Cl 1S 0.03981 -0.00681 0.49101 -0.52476 -1.20638 66 2S 0.25082 -0.18799 -0.43240 0.58223 1.72605 67 3PX 0.04628 -0.41636 0.03191 -0.05304 -0.11764 68 3PY -0.30746 -0.25046 -0.06018 0.07427 0.10958 69 3PZ 0.00020 0.00000 0.00000 0.00000 -0.00002 70 4PX 0.02923 0.49452 -0.04257 0.06293 0.36736 71 4PY 0.29005 0.42463 0.12265 -0.22037 -0.31572 72 4PZ -0.00029 0.00001 0.00000 -0.00001 0.00006 73 10 Cl 1S -0.00102 -0.00477 0.37383 -0.76873 0.44980 74 2S -0.08102 -0.06977 -0.39377 0.99005 -0.67257 75 3PX 0.41869 -0.33444 -0.03526 0.03262 0.03344 76 3PY -0.26655 -0.08389 0.00118 -0.02734 -0.01403 77 3PZ 0.02984 -0.02952 -0.05805 0.11418 -0.07675 78 4PX -0.52436 0.47938 0.07182 -0.12693 -0.12953 79 4PY 0.32756 0.09950 -0.00182 0.05656 0.03405 80 4PZ 0.00602 0.07038 0.13852 -0.32207 0.24455 81 11 Cl 1S -0.00100 -0.00478 0.37382 -0.76868 0.45043 82 2S -0.08077 -0.06981 -0.39375 0.98997 -0.67349 83 3PX 0.41878 -0.33447 -0.03525 0.03262 0.03342 84 3PY -0.26656 -0.08385 0.00118 -0.02732 -0.01397 85 3PZ -0.02959 0.02947 0.05805 -0.11418 0.07679 86 4PX -0.52448 0.47942 0.07180 -0.12690 -0.12952 87 4PY 0.32767 0.09943 -0.00181 0.05652 0.03385 88 4PZ -0.00626 -0.07034 -0.13852 0.32207 -0.24470 81 82 83 84 85 V V V V V Eigenvalues -- 6.60063 6.66058 6.74937 7.16852 7.35288 1 1 Si 1S -0.00007 0.00005 0.32340 0.00001 0.07970 2 2S -0.00002 -0.00004 -0.25708 0.00010 0.26058 3 3PX -0.00004 0.00001 0.08895 0.00002 0.10210 4 3PY 0.00000 0.00001 0.03103 0.00000 -0.01469 5 3PZ -0.05646 0.00812 -0.00001 0.02783 0.00000 6 4PX -0.00013 -0.00027 -0.65637 -0.00016 -0.87908 7 4PY 0.00041 0.00032 -0.50561 0.00038 1.20790 8 4PZ -0.92220 -0.71788 -0.00048 -1.40477 0.00058 9 2 Si 1S 0.00014 -0.00003 -0.63955 0.00005 0.00000 10 2S -0.00018 0.00002 0.82281 -0.00003 0.00000 11 3PX 0.00001 -0.00001 0.00000 -0.00003 -0.04520 12 3PY -0.00001 0.00000 0.07387 -0.00001 0.00000 13 3PZ 0.00000 -0.03227 -0.00001 -0.09305 0.00003 14 4PX -0.00010 0.00006 0.00000 0.00022 0.50336 15 4PY 0.00003 -0.00016 -1.16048 0.00014 0.00000 16 4PZ 0.00000 1.85717 0.00011 0.72486 -0.00062 17 3 Si 1S -0.00014 -0.00003 0.32340 -0.00002 -0.07970 18 2S 0.00006 -0.00008 -0.25708 -0.00007 -0.26058 19 3PX 0.00005 0.00003 -0.08895 0.00002 0.10210 20 3PY 0.00000 0.00001 0.03103 -0.00001 0.01469 21 3PZ 0.05646 0.00812 0.00003 0.02783 0.00000 22 4PX 0.00001 -0.00009 0.65637 -0.00031 -0.87908 23 4PY 0.00056 -0.00006 -0.50561 -0.00045 -1.20790 24 4PZ 0.92220 -0.71789 0.00029 -1.40477 0.00064 25 4 Cl 1S 0.00034 -0.00007 -0.00320 -0.00036 -1.36195 26 2S -0.00049 0.00010 -0.04807 0.00057 2.17637 27 3PX -0.00005 0.00000 0.05334 0.00003 0.15957 28 3PY 0.00000 0.00000 -0.05847 0.00002 0.11904 29 3PZ 0.06386 -0.05824 0.00002 -0.10079 0.00001 30 4PX 0.00014 -0.00001 -0.12394 -0.00012 -0.54498 31 4PY -0.00001 0.00000 0.19954 -0.00007 -0.38400 32 4PZ -0.22150 0.16971 -0.00007 0.33534 -0.00003 33 5 Cl 1S -1.04424 0.17052 0.66059 1.05586 0.48922 34 2S 1.48987 -0.39448 -0.89087 -1.66431 -0.79280 35 3PX 0.01542 0.06051 0.00978 0.00838 -0.05947 36 3PY -0.11301 0.00223 0.05650 0.12783 -0.01584 37 3PZ -0.09447 0.00835 0.09001 0.09679 0.09427 38 4PX -0.03327 -0.12460 -0.05749 -0.00480 0.21218 39 4PY 0.34795 -0.08095 -0.12305 -0.42839 0.05741 40 4PZ 0.26834 -0.07788 -0.26209 -0.30803 -0.31275 41 6 Cl 1S 1.04342 -0.17059 0.66123 -1.05560 0.48981 42 2S -1.48872 0.39458 -0.89179 1.66390 -0.79376 43 3PX -0.01542 -0.06052 0.00975 -0.00839 -0.05947 44 3PY 0.11296 -0.00224 0.05655 -0.12781 -0.01580 45 3PZ -0.09437 0.00837 -0.09008 0.09677 -0.09432 46 4PX 0.03327 0.12464 -0.05742 0.00487 0.21220 47 4PY -0.34782 0.08095 -0.12322 0.42835 0.05725 48 4PZ 0.26803 -0.07795 0.26228 -0.30796 0.31291 49 7 Cl 1S 0.00024 -1.45548 -1.06046 0.26610 0.00020 50 2S -0.00028 2.22661 1.43740 -0.13694 -0.00040 51 3PX -0.08005 -0.00001 -0.00003 -0.00001 -0.03031 52 3PY -0.00003 0.15464 0.06673 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0.33534 -0.00008 73 10 Cl 1S -1.04416 -0.17071 0.66046 -1.05591 -0.48920 74 2S 1.48976 0.39477 -0.89066 1.66437 0.79276 75 3PX -0.01542 0.06050 -0.00977 0.00838 -0.05947 76 3PY -0.11301 -0.00223 0.05648 -0.12783 0.01585 77 3PZ 0.09447 0.00838 -0.09000 0.09681 0.09426 78 4PX 0.03330 -0.12457 0.05747 -0.00481 0.21219 79 4PY 0.34792 0.08094 -0.12298 0.42839 -0.05744 80 4PZ -0.26832 -0.07800 0.26206 -0.30807 -0.31274 81 11 Cl 1S 1.04349 0.17039 0.66136 1.05555 -0.48983 82 2S -1.48882 -0.39428 -0.89200 -1.66384 0.79380 83 3PX 0.01541 -0.06053 -0.00976 -0.00839 -0.05947 84 3PY 0.11297 0.00224 0.05657 0.12781 0.01579 85 3PZ 0.09437 0.00833 0.09009 0.09676 -0.09432 86 4PX -0.03325 0.12467 0.05744 0.00486 0.21219 87 4PY -0.34785 -0.08096 -0.12328 -0.42836 -0.05722 88 4PZ -0.26804 -0.07783 -0.26231 -0.30792 0.31292 86 87 88 V V V Eigenvalues -- 10.58116 12.67360 14.00352 1 1 Si 1S -0.76215 -1.54723 1.15919 2 2S 1.62155 3.69489 -3.24100 3 3PX -0.11835 -0.16461 0.00395 4 3PY -0.09082 -0.07451 0.01230 5 3PZ 0.00001 -0.00001 0.00000 6 4PX -0.44019 0.24234 -0.53579 7 4PY -0.28482 0.11393 -0.34474 8 4PZ -0.00001 0.00001 0.00001 9 2 Si 1S -1.26111 0.00000 -1.90608 10 2S 2.38626 0.00000 4.95036 11 3PX 0.00000 0.07717 0.00000 12 3PY 0.16261 0.00000 0.06450 13 3PZ -0.00001 0.00000 0.00000 14 4PX 0.00000 1.23186 0.00000 15 4PY 0.54368 0.00000 -0.45728 16 4PZ 0.00006 0.00001 -0.00002 17 3 Si 1S -0.76215 1.54723 1.15919 18 2S 1.62155 -3.69489 -3.24100 19 3PX 0.11835 -0.16461 -0.00395 20 3PY -0.09082 0.07451 0.01230 21 3PZ 0.00000 0.00000 0.00000 22 4PX 0.44019 0.24234 0.53579 23 4PY -0.28482 -0.11393 -0.34474 24 4PZ -0.00004 -0.00004 0.00004 25 4 Cl 1S 0.64483 -0.49347 -0.35808 26 2S -1.11569 1.07898 0.82402 27 3PX -0.10198 0.04765 0.05003 28 3PY -0.06757 0.08020 0.04231 29 3PZ 0.00002 -0.00001 0.00000 30 4PX 0.32597 -0.31932 -0.30811 31 4PY 0.28941 -0.35003 -0.20574 32 4PZ -0.00005 0.00007 0.00003 33 5 Cl 1S 0.53733 -0.61194 -0.30530 34 2S -0.97947 1.25605 0.73790 35 3PX 0.01434 0.00448 -0.00851 36 3PY 0.04719 -0.07033 -0.02134 37 3PZ 0.08601 -0.09155 -0.04919 38 4PX -0.06527 -0.02827 -0.01809 39 4PY -0.19087 0.31435 0.18816 40 4PZ -0.34292 0.43391 0.27451 41 6 Cl 1S 0.53729 -0.61199 -0.30526 42 2S -0.97940 1.25614 0.73782 43 3PX 0.01433 0.00450 -0.00851 44 3PY 0.04717 -0.07032 -0.02133 45 3PZ -0.08602 0.09157 0.04919 46 4PX -0.06523 -0.02833 -0.01810 47 4PY -0.19077 0.31428 0.18809 48 4PZ 0.34295 -0.43401 -0.27453 49 7 Cl 1S 0.80039 0.00000 0.38441 50 2S -1.44224 0.00000 -1.01067 51 3PX 0.00000 -0.01288 0.00000 52 3PY -0.06686 0.00000 -0.01333 53 3PZ 0.13251 0.00000 0.06791 54 4PX 0.00000 -0.05221 0.00000 55 4PY 0.24691 -0.00001 0.22577 56 4PZ -0.50930 0.00000 -0.40130 57 8 Cl 1S 0.80042 0.00000 0.38441 58 2S -1.44231 0.00000 -1.01065 59 3PX 0.00000 -0.01289 0.00000 60 3PY -0.06686 0.00000 -0.01332 61 3PZ -0.13252 0.00000 -0.06791 62 4PX 0.00000 -0.05220 0.00000 63 4PY 0.24692 0.00001 0.22576 64 4PZ 0.50932 0.00000 0.40130 65 9 Cl 1S 0.64483 0.49347 -0.35808 66 2S -1.11569 -1.07898 0.82402 67 3PX 0.10198 0.04765 -0.05003 68 3PY -0.06757 -0.08020 0.04231 69 3PZ -0.00001 0.00000 0.00000 70 4PX -0.32597 -0.31932 0.30811 71 4PY 0.28941 0.35003 -0.20574 72 4PZ 0.00003 0.00002 -0.00002 73 10 Cl 1S 0.53732 0.61195 -0.30528 74 2S -0.97944 -1.25608 0.73786 75 3PX -0.01434 0.00448 0.00851 76 3PY 0.04718 0.07033 -0.02133 77 3PZ -0.08602 -0.09155 0.04919 78 4PX 0.06526 -0.02827 0.01809 79 4PY -0.19084 -0.31434 0.18813 80 4PZ 0.34292 0.43394 -0.27451 81 11 Cl 1S 0.53730 0.61197 -0.30528 82 2S -0.97943 -1.25610 0.73786 83 3PX -0.01434 0.00450 0.00851 84 3PY 0.04717 0.07032 -0.02133 85 3PZ 0.08602 0.09156 -0.04919 86 4PX 0.06524 -0.02833 0.01811 87 4PY -0.19080 -0.31429 0.18812 88 4PZ -0.34294 -0.43398 0.27452 Density Matrix: 1 2 3 4 5 1 1 Si 1S 0.36384 2 2S 0.39294 0.49046 3 3PX 0.02623 0.05835 0.27469 4 3PY 0.01669 0.03580 0.02506 0.25171 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.23385 6 4PX 0.07562 0.12858 0.09749 0.02835 0.00000 7 4PY 0.03720 0.05663 0.01036 0.05615 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.04722 9 2 Si 1S 0.03903 -0.01388 0.10124 0.05819 0.00000 10 2S -0.01662 -0.08066 0.12386 0.06806 0.00000 11 3PX -0.12400 -0.15324 -0.16205 -0.11563 0.00000 12 3PY -0.06326 -0.07396 -0.10564 -0.03854 0.00000 13 3PZ 0.00000 0.00000 0.00000 0.00000 0.02092 14 4PX 0.04900 0.10769 -0.05934 -0.05094 0.00000 15 4PY 0.01527 0.04915 -0.04446 -0.01151 0.00000 16 4PZ 0.00000 0.00000 0.00000 0.00000 0.01901 17 3 Si 1S -0.02467 -0.06221 -0.03326 -0.02038 0.00000 18 2S -0.06221 -0.12155 -0.06713 -0.03318 0.00000 19 3PX 0.03326 0.06713 0.04000 0.02728 0.00000 20 3PY -0.02038 -0.03318 -0.02728 -0.02177 0.00000 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 22 4PX 0.03302 0.04324 0.03527 0.02194 0.00000 23 4PY -0.01755 -0.03715 -0.01396 0.00349 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00695 25 4 Cl 1S 0.00148 0.00317 0.00571 0.00146 0.00000 26 2S 0.00255 0.01354 0.00907 0.00013 0.00000 27 3PX -0.02861 -0.07325 -0.03319 -0.02403 0.00000 28 3PY 0.00088 0.02887 -0.00541 -0.00005 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00273 30 4PX -0.03231 -0.08703 -0.04326 -0.02810 0.00000 31 4PY 0.00095 0.02850 -0.00417 0.00201 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 33 5 Cl 1S 0.00199 0.00504 0.00110 0.00228 0.00066 34 2S 0.00508 0.01221 0.00576 0.00723 -0.00127 35 3PX -0.00280 -0.00558 0.00434 -0.00557 -0.00002 36 3PY 0.00832 -0.01337 0.00696 0.00974 0.00026 37 3PZ 0.00520 0.02028 0.00556 0.00592 0.00052 38 4PX -0.00714 -0.01246 0.00039 -0.00989 -0.00113 39 4PY 0.01323 -0.00504 0.01057 0.01151 -0.00102 40 4PZ 0.00794 0.02748 0.00829 0.00951 -0.00041 41 6 Cl 1S 0.00199 0.00504 0.00110 0.00228 -0.00066 42 2S 0.00508 0.01221 0.00576 0.00722 0.00127 43 3PX -0.00281 -0.00558 0.00434 -0.00557 0.00002 44 3PY 0.00832 -0.01337 0.00696 0.00974 -0.00026 45 3PZ -0.00521 -0.02028 -0.00556 -0.00592 0.00052 46 4PX -0.00714 -0.01248 0.00038 -0.00989 0.00113 47 4PY 0.01323 -0.00505 0.01057 0.01151 0.00102 48 4PZ -0.00794 -0.02748 -0.00829 -0.00951 -0.00041 49 7 Cl 1S -0.00412 -0.00022 -0.00919 -0.01024 0.00670 50 2S -0.00891 -0.00412 -0.01662 -0.01724 0.01207 51 3PX 0.04060 0.13301 0.03761 0.02589 -0.00420 52 3PY 0.03248 0.08283 0.04033 0.02314 0.00256 53 3PZ -0.01810 -0.02550 -0.02741 -0.01238 -0.00276 54 4PX 0.04341 0.13524 0.05401 0.03647 -0.00200 55 4PY 0.03750 0.08550 0.05458 0.03039 -0.00052 56 4PZ -0.02073 -0.02613 -0.03198 -0.01917 0.00072 57 8 Cl 1S -0.00412 -0.00022 -0.00919 -0.01024 -0.00670 58 2S -0.00891 -0.00412 -0.01662 -0.01724 -0.01207 59 3PX 0.04060 0.13302 0.03761 0.02589 0.00420 60 3PY 0.03248 0.08283 0.04033 0.02314 -0.00256 61 3PZ 0.01810 0.02550 0.02741 0.01238 -0.00276 62 4PX 0.04341 0.13524 0.05401 0.03647 0.00200 63 4PY 0.03750 0.08550 0.05457 0.03039 0.00052 64 4PZ 0.02074 0.02613 0.03198 0.01917 0.00072 65 9 Cl 1S -0.02196 -0.07515 -0.02164 0.01132 0.00000 66 2S -0.06949 -0.10828 0.00738 -0.01079 0.00000 67 3PX 0.08189 0.07890 -0.16206 0.14047 0.00001 68 3PY -0.08192 -0.07582 0.15454 -0.06693 -0.00001 69 3PZ -0.00001 -0.00001 0.00001 -0.00001 0.05222 70 4PX 0.03412 0.02433 -0.15988 0.11929 0.00001 71 4PY -0.05906 -0.05701 0.13258 -0.06602 -0.00001 72 4PZ 0.00000 0.00000 0.00001 -0.00001 0.04532 73 10 Cl 1S -0.02286 -0.07557 -0.00640 -0.01572 0.01769 74 2S -0.07436 -0.11880 -0.01194 0.00020 -0.01006 75 3PX -0.00811 -0.00186 0.03615 -0.01797 0.01351 76 3PY 0.06230 0.06957 -0.02383 -0.06495 0.14880 77 3PZ -0.09524 -0.08521 0.02542 0.15544 -0.15438 78 4PX -0.02209 -0.02220 0.01823 -0.02375 0.01260 79 4PY 0.02703 0.03005 -0.02986 -0.06618 0.13514 80 4PZ -0.05446 -0.04006 0.02877 0.14407 -0.14206 81 11 Cl 1S -0.02286 -0.07557 -0.00640 -0.01572 -0.01769 82 2S -0.07435 -0.11880 -0.01194 0.00020 0.01006 83 3PX -0.00810 -0.00185 0.03615 -0.01799 -0.01353 84 3PY 0.06230 0.06957 -0.02384 -0.06492 -0.14879 85 3PZ 0.09525 0.08521 -0.02544 -0.15543 -0.15440 86 4PX -0.02209 -0.02220 0.01823 -0.02377 -0.01262 87 4PY 0.02702 0.03005 -0.02987 -0.06615 -0.13513 88 4PZ 0.05446 0.04007 -0.02879 -0.14407 -0.14208 6 7 8 9 10 6 4PX 0.15414 7 4PY 0.02183 0.10945 8 4PZ 0.00000 0.00000 0.09920 9 2 Si 1S -0.04359 -0.01357 0.00000 0.37219 10 2S -0.10334 -0.04225 0.00000 0.43779 0.61688 11 3PX -0.05739 -0.01508 0.00000 0.00000 0.00000 12 3PY -0.02749 -0.00904 0.00000 -0.03104 -0.07566 13 3PZ 0.00000 0.00000 0.01068 0.00000 0.00000 14 4PX 0.04724 0.05683 0.00000 0.00000 0.00000 15 4PY 0.05382 -0.01051 0.00000 -0.08002 -0.14380 16 4PZ 0.00000 0.00000 -0.02532 0.00000 0.00000 17 3 Si 1S -0.03302 -0.01755 0.00000 0.03903 -0.01662 18 2S -0.04324 -0.03715 0.00000 -0.01388 -0.08066 19 3PX 0.03527 0.01396 0.00000 -0.10124 -0.12386 20 3PY -0.02194 0.00349 0.00000 0.05819 0.06806 21 3PZ 0.00000 0.00000 -0.00695 0.00000 0.00000 22 4PX 0.00227 0.01897 0.00000 0.04359 0.10334 23 4PY -0.01897 -0.00615 0.00000 -0.01357 -0.04225 24 4PZ 0.00000 0.00000 -0.00172 0.00000 0.00000 25 4 Cl 1S -0.00003 0.00180 0.00000 -0.00355 0.00118 26 2S 0.01015 0.00066 0.00000 -0.01343 -0.01056 27 3PX -0.03560 -0.01473 0.00000 0.04675 0.13664 28 3PY 0.02615 0.01042 0.00001 -0.00419 -0.04459 29 3PZ 0.00000 0.00000 0.02437 0.00000 0.00000 30 4PX -0.04389 -0.01594 0.00000 0.05072 0.13680 31 4PY 0.02431 0.01209 0.00001 0.00044 -0.03829 32 4PZ 0.00000 0.00000 0.02599 0.00000 0.00000 33 5 Cl 1S 0.00370 -0.00159 -0.00145 -0.00416 0.00000 34 2S 0.00628 0.00218 -0.00205 -0.01062 -0.00682 35 3PX -0.00353 0.01270 -0.01544 0.03409 0.10401 36 3PY -0.00386 -0.01374 0.00860 -0.03301 -0.08205 37 3PZ 0.01324 0.00097 0.00398 -0.02224 -0.04335 38 4PX -0.00779 0.01077 -0.01728 0.03670 0.10512 39 4PY 0.00003 -0.01183 0.00732 -0.03934 -0.08704 40 4PZ 0.01506 0.00386 0.00372 -0.02539 -0.04592 41 6 Cl 1S 0.00370 -0.00159 0.00145 -0.00416 0.00000 42 2S 0.00628 0.00218 0.00205 -0.01062 -0.00682 43 3PX -0.00352 0.01268 0.01544 0.03409 0.10401 44 3PY -0.00386 -0.01375 -0.00860 -0.03300 -0.08204 45 3PZ -0.01324 -0.00097 0.00397 0.02224 0.04335 46 4PX -0.00778 0.01075 0.01728 0.03671 0.10512 47 4PY 0.00003 -0.01183 -0.00733 -0.03934 -0.08704 48 4PZ -0.01506 -0.00387 0.00371 0.02540 0.04592 49 7 Cl 1S 0.00185 0.00076 -0.00216 -0.02313 -0.07567 50 2S 0.00195 0.00702 -0.00766 -0.07006 -0.11525 51 3PX 0.06760 0.02974 0.05700 0.00000 0.00000 52 3PY 0.05904 -0.01362 -0.00091 -0.04826 -0.04101 53 3PZ -0.00771 -0.02359 -0.00446 0.09019 0.07944 54 4PX 0.06830 0.02576 0.06001 0.00000 0.00000 55 4PY 0.05596 -0.01686 0.00161 -0.00937 0.00931 56 4PZ -0.00618 -0.01960 -0.00601 0.05366 0.03908 57 8 Cl 1S 0.00185 0.00076 0.00216 -0.02313 -0.07567 58 2S 0.00195 0.00702 0.00766 -0.07006 -0.11525 59 3PX 0.06760 0.02974 -0.05700 0.00000 0.00000 60 3PY 0.05904 -0.01362 0.00091 -0.04826 -0.04101 61 3PZ 0.00771 0.02359 -0.00445 -0.09019 -0.07944 62 4PX 0.06830 0.02576 -0.06001 0.00000 0.00000 63 4PY 0.05595 -0.01686 -0.00162 -0.00936 0.00931 64 4PZ 0.00618 0.01960 -0.00601 -0.05366 -0.03908 65 9 Cl 1S 0.03235 -0.03633 0.00000 -0.00355 0.00118 66 2S 0.04918 -0.05533 0.00000 -0.01343 -0.01056 67 3PX 0.05068 0.07679 0.00001 -0.04675 -0.13664 68 3PY 0.06541 0.06808 -0.00001 -0.00419 -0.04459 69 3PZ 0.00001 -0.00001 0.16544 0.00000 0.00000 70 4PX 0.05481 0.05239 0.00001 -0.05072 -0.13680 71 4PY 0.04659 0.07305 -0.00001 0.00044 -0.03829 72 4PZ 0.00001 -0.00001 0.15944 0.00000 0.00000 73 10 Cl 1S -0.00654 0.02569 -0.04056 -0.00416 0.00000 74 2S -0.01428 0.03741 -0.06285 -0.01062 -0.00682 75 3PX 0.14006 -0.01011 -0.00786 -0.03409 -0.10401 76 3PY -0.00711 0.11795 0.07151 -0.03301 -0.08205 77 3PZ -0.00589 0.07343 0.04673 0.02224 0.04335 78 4PX 0.12483 -0.01148 -0.01189 -0.03670 -0.10512 79 4PY -0.01455 0.12134 0.05364 -0.03934 -0.08704 80 4PZ -0.00043 0.06037 0.06351 0.02539 0.04592 81 11 Cl 1S -0.00654 0.02569 0.04056 -0.00416 0.00000 82 2S -0.01427 0.03741 0.06285 -0.01062 -0.00682 83 3PX 0.14006 -0.01012 0.00786 -0.03409 -0.10401 84 3PY -0.00712 0.11797 -0.07150 -0.03300 -0.08205 85 3PZ 0.00588 -0.07342 0.04672 -0.02224 -0.04335 86 4PX 0.12483 -0.01148 0.01188 -0.03671 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4PZ 0.12602 17 3 Si 1S 0.74237 18 2S 0.64583 19 3PX 0.53555 20 3PY 0.49371 21 3PZ 0.46736 22 4PX 0.20367 23 4PY 0.15423 24 4PZ 0.14465 25 4 Cl 1S 1.18236 26 2S 0.81727 27 3PX 0.79687 28 3PY 0.84295 29 3PZ 0.93581 30 4PX 0.80606 31 4PY 0.85904 32 4PZ 0.95993 33 5 Cl 1S 1.18220 34 2S 0.81621 35 3PX 0.93335 36 3PY 0.85893 37 3PZ 0.78279 38 4PX 0.97070 39 4PY 0.87613 40 4PZ 0.78841 41 6 Cl 1S 1.18220 42 2S 0.81621 43 3PX 0.93335 44 3PY 0.85898 45 3PZ 0.78274 46 4PX 0.97069 47 4PY 0.87618 48 4PZ 0.78836 49 7 Cl 1S 1.18174 50 2S 0.82074 51 3PX 0.93754 52 3PY 0.85605 53 3PZ 0.78011 54 4PX 0.96852 55 4PY 0.87885 56 4PZ 0.78650 57 8 Cl 1S 1.18174 58 2S 0.82074 59 3PX 0.93754 60 3PY 0.85605 61 3PZ 0.78010 62 4PX 0.96852 63 4PY 0.87885 64 4PZ 0.78650 65 9 Cl 1S 1.18236 66 2S 0.81727 67 3PX 0.79687 68 3PY 0.84295 69 3PZ 0.93581 70 4PX 0.80606 71 4PY 0.85904 72 4PZ 0.95993 73 10 Cl 1S 1.18220 74 2S 0.81621 75 3PX 0.93335 76 3PY 0.85895 77 3PZ 0.78277 78 4PX 0.97070 79 4PY 0.87615 80 4PZ 0.78840 81 11 Cl 1S 1.18220 82 2S 0.81621 83 3PX 0.93335 84 3PY 0.85897 85 3PZ 0.78276 86 4PX 0.97069 87 4PY 0.87617 88 4PZ 0.78838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.909404 -0.030896 -0.040018 0.000496 0.001268 0.001267 2 Si -0.030896 3.418528 -0.030896 -0.031837 -0.034217 -0.034217 3 Si -0.040018 -0.030896 2.909404 0.209286 0.198572 0.198574 4 Cl 0.000496 -0.031837 0.209286 7.081546 -0.029910 -0.029910 5 Cl 0.001268 -0.034217 0.198572 -0.029910 7.102212 -0.029408 6 Cl 0.001267 -0.034217 0.198574 -0.029910 -0.029408 7.102206 7 Cl -0.030291 0.206745 -0.030291 0.000309 0.000374 0.000102 8 Cl -0.030291 0.206745 -0.030291 0.000309 0.000102 0.000374 9 Cl 0.209286 -0.031837 0.000496 0.000000 0.000000 0.000000 10 Cl 0.198571 -0.034217 0.001268 0.000000 -0.000018 -0.000246 11 Cl 0.198574 -0.034216 0.001267 0.000000 -0.000246 -0.000018 7 8 9 10 11 1 Si -0.030291 -0.030291 0.209286 0.198571 0.198574 2 Si 0.206745 0.206745 -0.031837 -0.034217 -0.034216 3 Si -0.030291 -0.030291 0.000496 0.001268 0.001267 4 Cl 0.000309 0.000309 0.000000 0.000000 0.000000 5 Cl 0.000374 0.000102 0.000000 -0.000018 -0.000246 6 Cl 0.000102 0.000374 0.000000 -0.000246 -0.000018 7 Cl 7.089532 -0.027222 0.000309 0.000102 0.000374 8 Cl -0.027222 7.089533 0.000309 0.000374 0.000102 9 Cl 0.000309 0.000309 7.081546 -0.029909 -0.029911 10 Cl 0.000102 0.000374 -0.029909 7.102212 -0.029408 11 Cl 0.000374 0.000102 -0.029911 -0.029408 7.102206 Mulliken atomic charges: 1 1 Si 0.612629 2 Si 0.430313 3 Si 0.612629 4 Cl -0.200289 5 Cl -0.208727 6 Cl -0.208724 7 Cl -0.210045 8 Cl -0.210045 9 Cl -0.200289 10 Cl -0.208727 11 Cl -0.208724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.612629 2 Si 0.430313 3 Si 0.612629 4 Cl -0.200289 5 Cl -0.208727 6 Cl -0.208724 7 Cl -0.210045 8 Cl -0.210045 9 Cl -0.200289 10 Cl -0.208727 11 Cl -0.208724 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Si 1.432485 2 Si 0.958738 3 Si 1.432484 4 Cl -0.500554 5 Cl -0.475722 6 Cl -0.475720 7 Cl -0.459857 8 Cl -0.459856 9 Cl -0.500554 10 Cl -0.475722 11 Cl -0.475720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 1.432485 2 Si 0.958738 3 Si 1.432484 4 Cl -0.500554 5 Cl -0.475722 6 Cl -0.475720 7 Cl -0.459857 8 Cl -0.459856 9 Cl -0.500554 10 Cl -0.475722 11 Cl -0.475720 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2571.3869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0736 Z= -0.0001 Tot= 0.0736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.0684 YY= -142.8195 ZZ= -142.2346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3609 YY= -0.1120 ZZ= 0.4729 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2668 ZZZ= -0.0007 XYY= 0.0000 XXY= -2.1177 XXZ= 0.0003 XZZ= 0.0000 YZZ= 2.5294 YYZ= 0.0005 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4165.9773 YYYY= -1797.8361 ZZZZ= -1504.2648 XXXY= 0.0000 XXXZ= 0.0017 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0022 ZZZY= 0.0001 XXYY= -989.7943 XXZZ= -952.5471 YYZZ= -560.2357 XXYZ= 0.0006 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 2.822829839759D+02 E-N=-8.258873447812D+02 KE= 4.984015066101D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.901762 0.433131 2 O -0.898843 0.454205 3 O -0.884643 0.490845 4 O -0.866596 0.547019 5 O -0.864821 0.552901 6 O -0.864731 0.556489 7 O -0.864507 0.556011 8 O -0.862327 0.559088 9 O -0.642022 0.414564 10 O -0.591002 0.521158 11 O -0.542353 0.628182 12 O -0.471183 0.719937 13 O -0.470213 0.631215 14 O -0.470209 0.690827 15 O -0.460965 0.760091 16 O -0.455385 0.736427 17 O -0.449911 0.729310 18 O -0.445083 0.815117 19 O -0.393982 0.801622 20 O -0.388562 0.833364 21 O -0.386983 0.835782 22 O -0.384021 0.851728 23 O -0.383164 0.860969 24 O -0.382647 0.864169 25 O -0.375777 0.880722 26 O -0.375631 0.883396 27 O -0.373161 0.887959 28 O -0.367373 0.918404 29 O -0.366267 0.925304 30 O -0.365662 0.919182 31 O -0.364385 0.883118 32 O -0.361426 0.935662 33 O -0.360243 0.941345 34 O -0.338838 0.900832 35 V -0.138189 1.017017 36 V -0.120235 0.850141 37 V -0.117037 0.838888 38 V -0.107290 1.031339 39 V -0.056506 0.898479 40 V -0.053140 0.942579 41 V -0.051686 0.911438 42 V 0.006655 0.905560 43 V 0.015592 0.857252 44 V 0.021404 0.999518 45 V 0.221194 0.908240 46 V 0.239190 0.906865 47 V 0.262838 0.901059 48 V 0.268872 0.966894 49 V 0.274864 0.922723 50 V 0.280144 0.965107 51 V 0.299936 0.975648 52 V 0.332182 1.015191 53 V 0.378239 1.027847 54 V 0.620161 1.624194 55 V 0.633486 1.638773 56 V 0.642777 1.595824 57 V 0.660916 1.592948 58 V 0.662340 1.620633 59 V 0.678261 1.609383 60 V 0.681416 1.622596 61 V 0.686022 1.642600 62 V 0.688876 1.657143 63 V 0.696319 1.650626 64 V 0.698357 1.659011 65 V 0.704228 1.669683 66 V 0.708252 1.681015 67 V 0.718573 1.675386 68 V 0.728808 1.662045 69 V 0.737963 1.710675 70 V 0.741482 1.680797 71 V 0.741797 1.672943 72 V 0.745884 1.653896 73 V 0.759918 1.675455 74 V 0.768653 1.681236 75 V 0.773695 1.644014 76 V 0.774747 1.697121 77 V 0.827524 1.676432 78 V 4.307825 1.748505 79 V 6.034657 2.345956 80 V 6.405026 2.571035 81 V 6.600626 2.681491 82 V 6.660582 2.645416 83 V 6.749375 2.686287 84 V 7.168523 2.808143 85 V 7.352875 2.854044 86 V 10.581162 3.057698 87 V 12.673605 3.045307 88 V 14.003518 2.950836 Total kinetic energy from orbitals= 4.984015066101D+01 Exact polarizability: 143.436 0.000 135.953 0.000 0.000 145.877 Approx polarizability: 184.149 0.000 219.058 0.001 0.000 263.343 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: SiSiSi Frequency Storage needed: 23694 in NPA, 31369 in NBO ( 33554017 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Val( 3S) 1.10429 -0.34935 2 Si 1 S Ryd( 4S) 0.00117 7.84347 3 Si 1 px Val( 3p) 0.75187 -0.16753 4 Si 1 px Ryd( 4p) 0.00961 0.39885 5 Si 1 py Val( 3p) 0.62445 -0.16091 6 Si 1 py Ryd( 4p) 0.01305 0.46695 7 Si 1 pz Val( 3p) 0.57023 -0.15641 8 Si 1 pz Ryd( 4p) 0.01305 0.51748 9 Si 2 S Val( 3S) 1.18157 -0.34762 10 Si 2 S Ryd( 4S) 0.00138 9.20874 11 Si 2 px Val( 3p) 0.98624 -0.17984 12 Si 2 px Ryd( 4p) 0.00535 0.35992 13 Si 2 py Val( 3p) 0.71588 -0.17212 14 Si 2 py Ryd( 4p) 0.00923 0.46492 15 Si 2 pz Val( 3p) 0.56120 -0.15950 16 Si 2 pz Ryd( 4p) 0.01095 0.62605 17 Si 3 S Val( 3S) 1.10429 -0.34935 18 Si 3 S Ryd( 4S) 0.00117 7.84347 19 Si 3 px Val( 3p) 0.75187 -0.16753 20 Si 3 px Ryd( 4p) 0.00961 0.39885 21 Si 3 py Val( 3p) 0.62445 -0.16091 22 Si 3 py Ryd( 4p) 0.01305 0.46695 23 Si 3 pz Val( 3p) 0.57023 -0.15641 24 Si 3 pz Ryd( 4p) 0.01305 0.51748 25 Cl 4 S Val( 3S) 1.89664 -0.78488 26 Cl 4 S Ryd( 4S) 0.00057 7.65325 27 Cl 4 px Val( 3p) 1.69908 -0.37281 28 Cl 4 px Ryd( 4p) 0.00065 0.72301 29 Cl 4 py Val( 3p) 1.76830 -0.37063 30 Cl 4 py Ryd( 4p) 0.00021 0.71810 31 Cl 4 pz Val( 3p) 1.92337 -0.36609 32 Cl 4 pz Ryd( 4p) 0.00009 0.73377 33 Cl 5 S Val( 3S) 1.89761 -0.78580 34 Cl 5 S Ryd( 4S) 0.00058 7.30637 35 Cl 5 px Val( 3p) 1.93226 -0.36799 36 Cl 5 px Ryd( 4p) 0.00031 0.74957 37 Cl 5 py Val( 3p) 1.79956 -0.36727 38 Cl 5 py Ryd( 4p) 0.00042 0.86441 39 Cl 5 pz Val( 3p) 1.66631 -0.36846 40 Cl 5 pz Ryd( 4p) 0.00037 0.90638 41 Cl 6 S Val( 3S) 1.89761 -0.78580 42 Cl 6 S Ryd( 4S) 0.00058 7.30637 43 Cl 6 px Val( 3p) 1.93226 -0.36799 44 Cl 6 px Ryd( 4p) 0.00031 0.74958 45 Cl 6 py Val( 3p) 1.79964 -0.36727 46 Cl 6 py Ryd( 4p) 0.00042 0.86435 47 Cl 6 pz Val( 3p) 1.66623 -0.36846 48 Cl 6 pz Ryd( 4p) 0.00037 0.90643 49 Cl 7 S Val( 3S) 1.89446 -0.78354 50 Cl 7 S Ryd( 4S) 0.00092 7.42706 51 Cl 7 px Val( 3p) 1.94481 -0.36807 52 Cl 7 px Ryd( 4p) 0.00092 0.72544 53 Cl 7 py Val( 3p) 1.79683 -0.36966 54 Cl 7 py Ryd( 4p) 0.00071 0.72857 55 Cl 7 pz Val( 3p) 1.65384 -0.37139 56 Cl 7 pz Ryd( 4p) 0.00014 0.71091 57 Cl 8 S Val( 3S) 1.89446 -0.78354 58 Cl 8 S Ryd( 4S) 0.00092 7.42706 59 Cl 8 px Val( 3p) 1.94481 -0.36806 60 Cl 8 px Ryd( 4p) 0.00092 0.72544 61 Cl 8 py Val( 3p) 1.79684 -0.36966 62 Cl 8 py Ryd( 4p) 0.00071 0.72857 63 Cl 8 pz Val( 3p) 1.65383 -0.37139 64 Cl 8 pz Ryd( 4p) 0.00014 0.71091 65 Cl 9 S Val( 3S) 1.89664 -0.78488 66 Cl 9 S Ryd( 4S) 0.00057 7.65325 67 Cl 9 px Val( 3p) 1.69908 -0.37281 68 Cl 9 px Ryd( 4p) 0.00065 0.72301 69 Cl 9 py Val( 3p) 1.76830 -0.37063 70 Cl 9 py Ryd( 4p) 0.00021 0.71810 71 Cl 9 pz Val( 3p) 1.92337 -0.36609 72 Cl 9 pz Ryd( 4p) 0.00009 0.73377 73 Cl 10 S Val( 3S) 1.89762 -0.78580 74 Cl 10 S Ryd( 4S) 0.00058 7.30636 75 Cl 10 px Val( 3p) 1.93226 -0.36799 76 Cl 10 px Ryd( 4p) 0.00031 0.74957 77 Cl 10 py Val( 3p) 1.79959 -0.36727 78 Cl 10 py Ryd( 4p) 0.00042 0.86440 79 Cl 10 pz Val( 3p) 1.66629 -0.36846 80 Cl 10 pz Ryd( 4p) 0.00037 0.90639 81 Cl 11 S Val( 3S) 1.89761 -0.78580 82 Cl 11 S Ryd( 4S) 0.00058 7.30638 83 Cl 11 px Val( 3p) 1.93226 -0.36799 84 Cl 11 px Ryd( 4p) 0.00031 0.74958 85 Cl 11 py Val( 3p) 1.79962 -0.36727 86 Cl 11 py Ryd( 4p) 0.00042 0.86437 87 Cl 11 pz Val( 3p) 1.66626 -0.36846 88 Cl 11 pz Ryd( 4p) 0.00037 0.90642 [110 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.91227 10.00000 3.05085 0.03688 13.08773 Si 2 0.52820 10.00000 3.44490 0.02691 13.47180 Si 3 0.91227 10.00000 3.05085 0.03688 13.08773 Cl 4 -0.28891 10.00000 7.28739 0.00152 17.28891 Cl 5 -0.29741 10.00000 7.29575 0.00167 17.29741 Cl 6 -0.29741 10.00000 7.29574 0.00167 17.29741 Cl 7 -0.29263 10.00000 7.28995 0.00269 17.29263 Cl 8 -0.29264 10.00000 7.28995 0.00269 17.29264 Cl 9 -0.28891 10.00000 7.28739 0.00152 17.28891 Cl 10 -0.29741 10.00000 7.29575 0.00167 17.29741 Cl 11 -0.29741 10.00000 7.29574 0.00167 17.29741 ======================================================================= * Total * 0.00000 110.00000 67.88423 0.11577 178.00000 Natural Population -------------------------------------------------------- Effective Core 110.00000 Valence 67.88423 ( 99.8298% of 68) Natural Minimal Basis 177.88423 ( 99.9350% of 178) Natural Rydberg Basis 0.11577 ( 0.0650% of 178) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.10)3p( 1.95)4p( 0.04) Si 2 [core]3S( 1.18)3p( 2.26)4p( 0.03) Si 3 [core]3S( 1.10)3p( 1.95)4p( 0.04) Cl 4 [core]3S( 1.90)3p( 5.39) Cl 5 [core]3S( 1.90)3p( 5.40) Cl 6 [core]3S( 1.90)3p( 5.40) Cl 7 [core]3S( 1.89)3p( 5.40) Cl 8 [core]3S( 1.89)3p( 5.40) Cl 9 [core]3S( 1.90)3p( 5.39) Cl 10 [core]3S( 1.90)3p( 5.40) Cl 11 [core]3S( 1.90)3p( 5.40) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 176.44797 1.55203 0 10 0 24 0 10 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 110.00000 Valence Lewis 66.44797 ( 97.718% of 68) ================== ============================ Total Lewis 176.44797 ( 99.128% of 178) ----------------------------------------------------- Valence non-Lewis 1.43340 ( 0.805% of 178) Rydberg non-Lewis 0.11863 ( 0.067% of 178) ================== ============================ Total non-Lewis 1.55203 ( 0.872% of 178) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93922) BD ( 1)Si 1 -Si 2 ( 48.83%) 0.6988*Si 1 s( 30.62%)p 2.27( 69.38%) 0.5534 -0.0011 0.7171 -0.0031 0.4237 0.0099 0.0000 0.0000 ( 51.17%) 0.7153*Si 2 s( 28.85%)p 2.47( 71.15%) 0.5371 0.0015 -0.7071 -0.0087 -0.4599 0.0070 0.0000 0.0000 2. (1.97608) BD ( 1)Si 1 -Cl 9 ( 28.94%) 0.5379*Si 1 s( 23.35%)p 3.28( 76.65%) -0.4832 -0.0012 0.6903 0.0430 -0.5365 -0.0187 -0.0001 0.0000 ( 71.06%) 0.8430*Cl 9 s( 16.48%)p 5.07( 83.52%) -0.4057 0.0129 -0.7010 -0.0045 0.5863 0.0032 0.0001 0.0000 3. (1.97489) BD ( 1)Si 1 -Cl 10 ( 28.64%) 0.5351*Si 1 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 -0.0650 -0.0112 -0.5149 -0.0341 0.7061 0.0369 ( 71.36%) 0.8448*Cl 10 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 0.0194 0.0009 0.5220 0.0045 -0.7500 -0.0050 4. (1.97489) BD ( 1)Si 1 -Cl 11 ( 28.64%) 0.5351*Si 1 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 -0.0651 -0.0112 -0.5148 -0.0341 -0.7062 -0.0369 ( 71.36%) 0.8448*Cl 11 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 0.0194 0.0009 0.5219 0.0045 0.7500 0.0050 5. (1.93922) BD ( 1)Si 2 -Si 3 ( 51.17%) 0.7153*Si 2 s( 28.85%)p 2.47( 71.15%) 0.5371 0.0015 0.7071 0.0087 -0.4599 0.0070 0.0000 0.0000 ( 48.83%) 0.6988*Si 3 s( 30.62%)p 2.27( 69.38%) 0.5534 -0.0011 -0.7171 0.0031 0.4237 0.0099 0.0000 0.0000 6. (1.97972) BD ( 1)Si 2 -Cl 7 ( 29.08%) 0.5393*Si 2 s( 21.09%)p 3.74( 78.91%) 0.4592 0.0055 0.0000 0.0000 0.5368 0.0314 -0.7065 -0.0286 ( 70.92%) 0.8421*Cl 7 s( 16.97%)p 4.89( 83.03%) 0.4117 -0.0138 0.0000 0.0000 -0.5140 -0.0026 0.7524 0.0046 7. (1.97972) BD ( 1)Si 2 -Cl 8 ( 29.08%) 0.5393*Si 2 s( 21.09%)p 3.74( 78.91%) 0.4592 0.0055 0.0000 0.0000 0.5368 0.0314 0.7065 0.0286 ( 70.92%) 0.8421*Cl 8 s( 16.97%)p 4.89( 83.03%) 0.4117 -0.0138 0.0000 0.0000 -0.5140 -0.0026 -0.7524 -0.0046 8. (1.97608) BD ( 1)Si 3 -Cl 4 ( 28.94%) 0.5379*Si 3 s( 23.35%)p 3.28( 76.65%) 0.4832 0.0012 0.6903 0.0430 0.5365 0.0187 -0.0001 0.0000 ( 71.06%) 0.8430*Cl 4 s( 16.48%)p 5.07( 83.52%) 0.4057 -0.0129 -0.7010 -0.0045 -0.5863 -0.0032 0.0001 0.0000 9. (1.97489) BD ( 1)Si 3 -Cl 5 ( 28.64%) 0.5351*Si 3 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 0.0650 0.0112 -0.5149 -0.0341 -0.7061 -0.0369 ( 71.36%) 0.8448*Cl 5 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 -0.0193 -0.0009 0.5220 0.0045 0.7499 0.0050 10. (1.97489) BD ( 1)Si 3 -Cl 6 ( 28.64%) 0.5351*Si 3 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 0.0651 0.0112 -0.5148 -0.0341 0.7062 0.0369 ( 71.36%) 0.8448*Cl 6 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 -0.0194 -0.0009 0.5219 0.0045 -0.7500 -0.0050 11. (1.98541) LP ( 1)Cl 4 s( 83.29%)p 0.20( 16.71%) 0.9126 0.0030 0.3458 -0.0002 0.2181 -0.0002 0.0000 0.0000 12. (1.93274) LP ( 2)Cl 4 s( 0.25%)p99.99( 99.75%) 0.0499 0.0010 -0.6236 0.0012 0.7801 -0.0010 -0.0001 0.0000 13. (1.92337) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 14. (1.98514) LP ( 1)Cl 5 s( 83.27%)p 0.20( 16.73%) 0.9125 -0.0022 0.0623 0.0003 -0.2455 -0.0003 -0.3212 -0.0001 15. (1.93459) LP ( 2)Cl 5 s( 0.26%)p99.99( 99.74%) 0.0513 0.0005 -0.8953 0.0019 0.3377 -0.0012 -0.2859 -0.0004 16. (1.92267) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0069 -0.0005 -0.4406 0.0002 -0.7438 -0.0003 0.5026 0.0002 17. (1.98514) LP ( 1)Cl 6 s( 83.27%)p 0.20( 16.73%) 0.9125 -0.0022 0.0624 0.0003 -0.2454 -0.0003 0.3213 0.0001 18. (1.93459) LP ( 2)Cl 6 s( 0.26%)p99.99( 99.74%) 0.0513 0.0005 -0.8953 0.0019 0.3378 -0.0012 0.2860 0.0004 19. (1.92267) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0069 -0.0005 -0.4407 0.0002 -0.7438 -0.0003 -0.5024 -0.0002 20. (1.98749) LP ( 1)Cl 7 s( 82.90%)p 0.21( 17.10%) 0.9105 0.0032 0.0000 0.0000 0.2671 -0.0002 -0.3157 0.0000 21. (1.94482) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 22. (1.92056) LP ( 3)Cl 7 s( 0.15%)p99.99( 99.85%) 0.0386 -0.0004 0.0000 0.0000 -0.8151 0.0002 -0.5780 -0.0002 23. (1.98749) LP ( 1)Cl 8 s( 82.90%)p 0.21( 17.10%) 0.9105 0.0032 0.0000 0.0000 0.2671 -0.0002 0.3157 0.0000 24. (1.94482) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 25. (1.92056) LP ( 3)Cl 8 s( 0.15%)p99.99( 99.85%) 0.0386 -0.0004 0.0000 0.0000 -0.8151 0.0002 0.5780 0.0002 26. (1.98541) LP ( 1)Cl 9 s( 83.29%)p 0.20( 16.71%) 0.9126 0.0030 -0.3458 0.0002 0.2181 -0.0002 0.0000 0.0000 27. (1.93274) LP ( 2)Cl 9 s( 0.25%)p99.99( 99.75%) 0.0499 0.0010 0.6236 -0.0012 0.7801 -0.0010 0.0001 0.0000 28. (1.92337) LP ( 3)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 29. (1.98514) LP ( 1)Cl 10 s( 83.27%)p 0.20( 16.73%) 0.9125 -0.0022 -0.0623 -0.0003 -0.2455 -0.0003 0.3212 0.0001 30. (1.93459) LP ( 2)Cl 10 s( 0.26%)p99.99( 99.74%) 0.0513 0.0005 0.8953 -0.0019 0.3377 -0.0012 0.2859 0.0004 31. (1.92267) LP ( 3)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0069 -0.0005 0.4407 -0.0002 -0.7438 -0.0003 -0.5026 -0.0002 32. (1.98514) LP ( 1)Cl 11 s( 83.27%)p 0.20( 16.73%) 0.9125 -0.0022 -0.0623 -0.0003 -0.2455 -0.0003 -0.3212 -0.0001 33. (1.93459) LP ( 2)Cl 11 s( 0.26%)p99.99( 99.74%) 0.0513 0.0005 0.8953 -0.0019 0.3377 -0.0012 -0.2860 -0.0004 34. (1.92267) LP ( 3)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0069 -0.0005 0.4407 -0.0002 -0.7438 -0.0003 0.5025 0.0002 35. (0.01530) RY*( 1)Si 1 s( 0.63%)p99.99( 99.37%) -0.0032 0.0793 -0.0129 0.4077 0.0504 -0.9081 0.0000 -0.0001 36. (0.01451) RY*( 2)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0522 0.9986 37. (0.00803) RY*( 3)Si 1 s( 2.58%)p37.75( 97.42%) -0.0377 0.1561 0.0260 -0.9052 0.0083 -0.3926 0.0000 0.0000 38. (0.00088) RY*( 4)Si 1 s( 96.93%)p 0.03( 3.07%) 0.0032 0.9845 -0.0010 0.1108 -0.0022 0.1356 0.0000 0.0000 39. (0.01154) RY*( 1)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0404 0.9992 40. (0.00846) RY*( 2)Si 2 s( 2.27%)p42.99( 97.73%) -0.0371 0.1461 0.0000 0.0000 -0.0277 0.9882 0.0000 0.0000 41. (0.00556) RY*( 3)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0124 0.9999 0.0000 0.0000 0.0000 0.0000 42. (0.00123) RY*( 4)Si 2 s( 97.86%)p 0.02( 2.14%) -0.0013 0.9892 0.0000 0.0000 -0.0004 -0.1464 0.0000 0.0000 43. (0.01530) RY*( 1)Si 3 s( 0.63%)p99.99( 99.37%) -0.0032 0.0793 0.0129 -0.4077 0.0504 -0.9081 0.0000 0.0001 44. (0.01451) RY*( 2)Si 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0522 0.9986 45. (0.00803) RY*( 3)Si 3 s( 2.58%)p37.75( 97.42%) -0.0377 0.1561 -0.0260 0.9052 0.0083 -0.3926 0.0000 0.0000 46. (0.00088) RY*( 4)Si 3 s( 96.93%)p 0.03( 3.07%) 0.0032 0.9845 0.0010 -0.1108 -0.0022 0.1356 0.0000 0.0000 47. (0.00103) RY*( 1)Cl 4 s( 34.49%)p 1.90( 65.51%) 0.0028 0.5872 -0.0071 0.7978 -0.0080 -0.1361 0.0000 0.0000 48. (0.00026) RY*( 2)Cl 4 s( 27.49%)p 2.64( 72.51%) 0.0021 0.5243 -0.0066 -0.2470 -0.0047 0.8149 0.0000 -0.0001 49. (0.00009) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 50. (0.00001) RY*( 4)Cl 4 s( 38.01%)p 1.63( 61.99%) 51. (0.00129) RY*( 1)Cl 5 s( 39.00%)p 1.56( 61.00%) 0.0022 0.6245 0.0015 0.3247 0.0007 -0.5244 0.0027 -0.4791 52. (0.00022) RY*( 2)Cl 5 s( 4.85%)p19.61( 95.15%) 0.0008 0.2203 -0.0015 -0.8188 0.0001 0.2029 -0.0003 -0.4898 53. (0.00010) RY*( 3)Cl 5 s( 0.71%)p99.99( 99.29%) -0.0003 0.0843 0.0001 0.4661 -0.0010 0.7736 -0.0008 -0.4209 54. (0.00002) RY*( 4)Cl 5 s( 55.44%)p 0.80( 44.56%) 55. (0.00129) RY*( 1)Cl 6 s( 39.00%)p 1.56( 61.00%) 0.0022 0.6245 0.0015 0.3247 0.0007 -0.5243 -0.0027 0.4792 56. (0.00022) RY*( 2)Cl 6 s( 4.85%)p19.61( 95.15%) 0.0008 0.2203 -0.0015 -0.8187 0.0001 0.2030 0.0003 0.4899 57. (0.00010) RY*( 3)Cl 6 s( 0.71%)p99.99( 99.29%) -0.0003 0.0843 0.0001 0.4662 -0.0010 0.7737 0.0008 0.4207 58. (0.00002) RY*( 4)Cl 6 s( 55.44%)p 0.80( 44.56%) 59. (0.00135) RY*( 1)Cl 7 s( 52.48%)p 0.91( 47.52%) 0.0032 0.7244 0.0000 0.0000 -0.0071 0.6630 0.0101 -0.1884 60. (0.00092) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 0.0000 61. (0.00027) RY*( 3)Cl 7 s( 26.02%)p 2.84( 73.98%) 0.0015 0.5101 0.0000 0.0000 -0.0045 -0.6997 0.0061 -0.5002 62. (0.00002) RY*( 4)Cl 7 s( 21.48%)p 3.66( 78.52%) 63. (0.00135) RY*( 1)Cl 8 s( 52.48%)p 0.91( 47.52%) 0.0032 0.7244 0.0000 0.0000 -0.0071 0.6630 -0.0101 0.1884 64. (0.00092) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 0.0000 65. (0.00027) RY*( 3)Cl 8 s( 26.02%)p 2.84( 73.98%) 0.0015 0.5101 0.0000 0.0000 -0.0045 -0.6997 -0.0061 0.5002 66. (0.00002) RY*( 4)Cl 8 s( 21.48%)p 3.66( 78.52%) 67. (0.00103) RY*( 1)Cl 9 s( 34.49%)p 1.90( 65.51%) 0.0028 0.5872 0.0071 -0.7978 -0.0080 -0.1361 0.0000 0.0000 68. (0.00026) RY*( 2)Cl 9 s( 27.49%)p 2.64( 72.51%) 0.0021 0.5243 0.0066 0.2470 -0.0047 0.8149 0.0000 0.0001 69. (0.00009) RY*( 3)Cl 9 s( 0.00%)p 1.00(100.00%) 70. (0.00001) RY*( 4)Cl 9 s( 38.01%)p 1.63( 61.99%) 71. (0.00129) RY*( 1)Cl 10 s( 39.00%)p 1.56( 61.00%) 0.0022 0.6245 -0.0015 -0.3247 0.0007 -0.5244 -0.0027 0.4792 72. (0.00022) RY*( 2)Cl 10 s( 4.85%)p19.61( 95.15%) 0.0008 0.2203 0.0015 0.8188 0.0001 0.2029 0.0003 0.4898 73. (0.00010) RY*( 3)Cl 10 s( 0.71%)p99.99( 99.29%) -0.0003 0.0843 -0.0001 -0.4662 -0.0010 0.7736 0.0008 0.4209 74. (0.00002) RY*( 4)Cl 10 s( 55.44%)p 0.80( 44.56%) 75. (0.00129) RY*( 1)Cl 11 s( 39.00%)p 1.56( 61.00%) 0.0022 0.6245 -0.0015 -0.3247 0.0007 -0.5243 0.0027 -0.4792 76. (0.00022) RY*( 2)Cl 11 s( 4.85%)p19.61( 95.15%) 0.0008 0.2203 0.0015 0.8187 0.0001 0.2030 -0.0003 -0.4898 77. (0.00010) RY*( 3)Cl 11 s( 0.71%)p99.99( 99.29%) -0.0003 0.0843 -0.0001 -0.4662 -0.0010 0.7736 -0.0008 -0.4208 78. (0.00002) RY*( 4)Cl 11 s( 55.44%)p 0.80( 44.56%) 79. (0.15067) BD*( 1)Si 1 -Si 2 ( 51.17%) 0.7153*Si 1 s( 30.62%)p 2.27( 69.38%) 0.5534 -0.0011 0.7171 -0.0031 0.4237 0.0099 0.0000 0.0000 ( 48.83%) -0.6988*Si 2 s( 28.85%)p 2.47( 71.15%) 0.5371 0.0015 -0.7071 -0.0087 -0.4599 0.0070 0.0000 0.0000 80. (0.14424) BD*( 1)Si 1 -Cl 9 ( 71.06%) 0.8430*Si 1 s( 23.35%)p 3.28( 76.65%) -0.4832 -0.0012 0.6903 0.0430 -0.5365 -0.0187 -0.0001 0.0000 ( 28.94%) -0.5379*Cl 9 s( 16.48%)p 5.07( 83.52%) -0.4057 0.0129 -0.7010 -0.0045 0.5863 0.0032 0.0001 0.0000 81. (0.15384) BD*( 1)Si 1 -Cl 10 ( 71.36%) 0.8448*Si 1 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 -0.0650 -0.0112 -0.5149 -0.0341 0.7061 0.0369 ( 28.64%) -0.5351*Cl 10 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 0.0194 0.0009 0.5220 0.0045 -0.7500 -0.0050 82. (0.15384) BD*( 1)Si 1 -Cl 11 ( 71.36%) 0.8448*Si 1 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 -0.0651 -0.0112 -0.5148 -0.0341 -0.7062 -0.0369 ( 28.64%) -0.5351*Cl 11 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 0.0194 0.0009 0.5219 0.0045 0.7500 0.0050 83. (0.15067) BD*( 1)Si 2 -Si 3 ( 48.83%) 0.6988*Si 2 s( 28.85%)p 2.47( 71.15%) -0.5371 -0.0015 -0.7071 -0.0087 0.4599 -0.0070 0.0000 0.0000 ( 51.17%) -0.7153*Si 3 s( 30.62%)p 2.27( 69.38%) -0.5534 0.0011 0.7171 -0.0031 -0.4237 -0.0099 0.0000 0.0000 84. (0.11412) BD*( 1)Si 2 -Cl 7 ( 70.92%) 0.8421*Si 2 s( 21.09%)p 3.74( 78.91%) 0.4592 0.0055 0.0000 0.0000 0.5368 0.0314 -0.7065 -0.0286 ( 29.08%) -0.5393*Cl 7 s( 16.97%)p 4.89( 83.03%) 0.4117 -0.0138 0.0000 0.0000 -0.5140 -0.0026 0.7524 0.0046 85. (0.11412) BD*( 1)Si 2 -Cl 8 ( 70.92%) 0.8421*Si 2 s( 21.09%)p 3.74( 78.91%) 0.4592 0.0055 0.0000 0.0000 0.5368 0.0314 0.7065 0.0286 ( 29.08%) -0.5393*Cl 8 s( 16.97%)p 4.89( 83.03%) 0.4117 -0.0138 0.0000 0.0000 -0.5140 -0.0026 -0.7524 -0.0046 86. (0.14424) BD*( 1)Si 3 -Cl 4 ( 71.06%) 0.8430*Si 3 s( 23.35%)p 3.28( 76.65%) 0.4832 0.0012 0.6903 0.0430 0.5365 0.0187 -0.0001 0.0000 ( 28.94%) -0.5379*Cl 4 s( 16.48%)p 5.07( 83.52%) 0.4057 -0.0129 -0.7010 -0.0045 -0.5863 -0.0032 0.0001 0.0000 87. (0.15384) BD*( 1)Si 3 -Cl 5 ( 71.36%) 0.8448*Si 3 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 0.0650 0.0112 -0.5149 -0.0341 -0.7061 -0.0369 ( 28.64%) -0.5351*Cl 5 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 -0.0193 -0.0009 0.5220 0.0045 0.7499 0.0050 88. (0.15384) BD*( 1)Si 3 -Cl 6 ( 71.36%) 0.8448*Si 3 s( 22.94%)p 3.36( 77.06%) 0.4790 0.0032 0.0651 0.0112 -0.5148 -0.0341 0.7062 0.0369 ( 28.64%) -0.5351*Cl 6 s( 16.47%)p 5.07( 83.53%) 0.4058 0.0030 -0.0194 -0.0009 0.5219 0.0045 -0.7500 -0.0050 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 -Si 2 90.0 31.2 -- -- -- 90.0 212.3 1.2 2. BD ( 1)Si 1 -Cl 9 90.0 140.9 90.0 142.9 2.0 -- -- -- 3. BD ( 1)Si 1 -Cl 10 35.4 265.9 36.7 262.1 2.6 145.1 87.8 1.2 4. BD ( 1)Si 1 -Cl 11 144.6 265.9 143.3 262.1 2.6 34.9 87.8 1.2 5. BD ( 1)Si 2 -Si 3 90.0 328.8 90.0 327.7 1.2 -- -- -- 6. BD ( 1)Si 2 -Cl 7 144.8 90.0 142.3 90.0 2.5 -- -- -- 7. BD ( 1)Si 2 -Cl 8 35.2 90.0 37.7 90.0 2.5 -- -- -- 8. BD ( 1)Si 3 -Cl 4 90.0 39.1 90.0 37.1 2.0 -- -- -- 9. BD ( 1)Si 3 -Cl 5 144.6 274.1 143.3 277.9 2.6 34.9 92.2 1.2 10. BD ( 1)Si 3 -Cl 6 35.4 274.1 36.7 277.9 2.6 145.1 92.2 1.2 12. LP ( 2)Cl 4 -- -- 90.0 128.6 -- -- -- -- 13. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2)Cl 5 -- -- 106.7 159.4 -- -- -- -- 16. LP ( 3)Cl 5 -- -- 59.8 239.4 -- -- -- -- 18. LP ( 2)Cl 6 -- -- 73.3 159.4 -- -- -- -- 19. LP ( 3)Cl 6 -- -- 120.2 239.4 -- -- -- -- 21. LP ( 2)Cl 7 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3)Cl 7 -- -- 125.4 270.0 -- -- -- -- 24. LP ( 2)Cl 8 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3)Cl 8 -- -- 54.6 270.0 -- -- -- -- 27. LP ( 2)Cl 9 -- -- 90.0 51.4 -- -- -- -- 28. LP ( 3)Cl 9 -- -- 0.0 0.0 -- -- -- -- 30. LP ( 2)Cl 10 -- -- 73.3 20.6 -- -- -- -- 31. LP ( 3)Cl 10 -- -- 120.2 300.6 -- -- -- -- 33. LP ( 2)Cl 11 -- -- 106.7 20.6 -- -- -- -- 34. LP ( 3)Cl 11 -- -- 59.8 300.6 -- -- -- -- 79. BD*( 1)Si 1 -Si 2 90.0 31.2 -- -- -- 90.0 212.3 1.2 80. BD*( 1)Si 1 -Cl 9 90.0 140.9 90.0 142.9 2.0 -- -- -- 81. BD*( 1)Si 1 -Cl 10 35.4 265.9 36.7 262.1 2.6 145.1 87.8 1.2 82. BD*( 1)Si 1 -Cl 11 144.6 265.9 143.3 262.1 2.6 34.9 87.8 1.2 83. BD*( 1)Si 2 -Si 3 90.0 328.8 90.0 327.7 1.2 -- -- -- 84. BD*( 1)Si 2 -Cl 7 144.8 90.0 142.3 90.0 2.5 -- -- -- 85. BD*( 1)Si 2 -Cl 8 35.2 90.0 37.7 90.0 2.5 -- -- -- 86. BD*( 1)Si 3 -Cl 4 90.0 39.1 90.0 37.1 2.0 -- -- -- 87. BD*( 1)Si 3 -Cl 5 144.6 274.1 143.3 277.9 2.6 34.9 92.2 1.2 88. BD*( 1)Si 3 -Cl 6 35.4 274.1 36.7 277.9 2.6 145.1 92.2 1.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 -Si 2 / 43. RY*( 1)Si 3 0.81 1.09 0.027 1. BD ( 1)Si 1 -Si 2 / 80. BD*( 1)Si 1 -Cl 9 2.08 0.50 0.029 1. BD ( 1)Si 1 -Si 2 / 81. BD*( 1)Si 1 -Cl 10 2.33 0.50 0.031 1. BD ( 1)Si 1 -Si 2 / 82. BD*( 1)Si 1 -Cl 11 2.33 0.50 0.031 1. BD ( 1)Si 1 -Si 2 / 84. BD*( 1)Si 2 -Cl 7 2.14 0.50 0.030 1. BD ( 1)Si 1 -Si 2 / 85. BD*( 1)Si 2 -Cl 8 2.14 0.50 0.030 1. BD ( 1)Si 1 -Si 2 / 86. BD*( 1)Si 3 -Cl 4 0.82 0.50 0.019 2. BD ( 1)Si 1 -Cl 9 / 79. BD*( 1)Si 1 -Si 2 0.87 0.74 0.023 2. BD ( 1)Si 1 -Cl 9 / 81. BD*( 1)Si 1 -Cl 10 2.42 0.60 0.035 2. BD ( 1)Si 1 -Cl 9 / 82. BD*( 1)Si 1 -Cl 11 2.42 0.60 0.035 2. BD ( 1)Si 1 -Cl 9 / 83. BD*( 1)Si 2 -Si 3 0.70 0.74 0.021 3. BD ( 1)Si 1 -Cl 10 / 79. BD*( 1)Si 1 -Si 2 0.96 0.74 0.025 3. BD ( 1)Si 1 -Cl 10 / 80. BD*( 1)Si 1 -Cl 9 2.40 0.60 0.035 3. BD ( 1)Si 1 -Cl 10 / 82. BD*( 1)Si 1 -Cl 11 2.57 0.60 0.036 3. BD ( 1)Si 1 -Cl 10 / 84. BD*( 1)Si 2 -Cl 7 0.89 0.60 0.021 4. BD ( 1)Si 1 -Cl 11 / 79. BD*( 1)Si 1 -Si 2 0.96 0.74 0.025 4. BD ( 1)Si 1 -Cl 11 / 80. BD*( 1)Si 1 -Cl 9 2.40 0.60 0.035 4. BD ( 1)Si 1 -Cl 11 / 81. BD*( 1)Si 1 -Cl 10 2.57 0.60 0.036 4. BD ( 1)Si 1 -Cl 11 / 85. BD*( 1)Si 2 -Cl 8 0.89 0.60 0.021 5. BD ( 1)Si 2 -Si 3 / 35. RY*( 1)Si 1 0.81 1.09 0.027 5. BD ( 1)Si 2 -Si 3 / 80. BD*( 1)Si 1 -Cl 9 0.82 0.50 0.019 5. BD ( 1)Si 2 -Si 3 / 84. BD*( 1)Si 2 -Cl 7 2.14 0.50 0.030 5. BD ( 1)Si 2 -Si 3 / 85. BD*( 1)Si 2 -Cl 8 2.14 0.50 0.030 5. BD ( 1)Si 2 -Si 3 / 86. BD*( 1)Si 3 -Cl 4 2.08 0.50 0.029 5. BD ( 1)Si 2 -Si 3 / 87. BD*( 1)Si 3 -Cl 5 2.33 0.50 0.031 5. BD ( 1)Si 2 -Si 3 / 88. BD*( 1)Si 3 -Cl 6 2.33 0.50 0.031 6. BD ( 1)Si 2 -Cl 7 / 79. BD*( 1)Si 1 -Si 2 0.61 0.73 0.019 6. BD ( 1)Si 2 -Cl 7 / 81. BD*( 1)Si 1 -Cl 10 0.94 0.60 0.022 6. BD ( 1)Si 2 -Cl 7 / 83. BD*( 1)Si 2 -Si 3 0.61 0.73 0.019 6. BD ( 1)Si 2 -Cl 7 / 85. BD*( 1)Si 2 -Cl 8 1.83 0.60 0.030 6. BD ( 1)Si 2 -Cl 7 / 88. BD*( 1)Si 3 -Cl 6 0.94 0.60 0.022 7. BD ( 1)Si 2 -Cl 8 / 79. BD*( 1)Si 1 -Si 2 0.61 0.73 0.019 7. BD ( 1)Si 2 -Cl 8 / 82. BD*( 1)Si 1 -Cl 11 0.94 0.60 0.022 7. BD ( 1)Si 2 -Cl 8 / 83. BD*( 1)Si 2 -Si 3 0.61 0.73 0.019 7. BD ( 1)Si 2 -Cl 8 / 84. BD*( 1)Si 2 -Cl 7 1.83 0.60 0.030 7. BD ( 1)Si 2 -Cl 8 / 87. BD*( 1)Si 3 -Cl 5 0.94 0.60 0.022 8. BD ( 1)Si 3 -Cl 4 / 79. BD*( 1)Si 1 -Si 2 0.70 0.74 0.021 8. BD ( 1)Si 3 -Cl 4 / 83. BD*( 1)Si 2 -Si 3 0.87 0.74 0.023 8. BD ( 1)Si 3 -Cl 4 / 87. BD*( 1)Si 3 -Cl 5 2.42 0.60 0.035 8. BD ( 1)Si 3 -Cl 4 / 88. BD*( 1)Si 3 -Cl 6 2.42 0.60 0.035 9. BD ( 1)Si 3 -Cl 5 / 83. BD*( 1)Si 2 -Si 3 0.96 0.74 0.025 9. BD ( 1)Si 3 -Cl 5 / 85. BD*( 1)Si 2 -Cl 8 0.89 0.60 0.021 9. BD ( 1)Si 3 -Cl 5 / 86. BD*( 1)Si 3 -Cl 4 2.40 0.60 0.035 9. BD ( 1)Si 3 -Cl 5 / 88. BD*( 1)Si 3 -Cl 6 2.57 0.60 0.036 10. BD ( 1)Si 3 -Cl 6 / 83. BD*( 1)Si 2 -Si 3 0.96 0.74 0.025 10. BD ( 1)Si 3 -Cl 6 / 84. BD*( 1)Si 2 -Cl 7 0.89 0.60 0.021 10. BD ( 1)Si 3 -Cl 6 / 86. BD*( 1)Si 3 -Cl 4 2.40 0.60 0.035 10. BD ( 1)Si 3 -Cl 6 / 87. BD*( 1)Si 3 -Cl 5 2.57 0.60 0.036 11. LP ( 1)Cl 4 / 43. RY*( 1)Si 3 2.70 1.27 0.052 11. LP ( 1)Cl 4 / 45. RY*( 3)Si 3 1.95 1.15 0.042 11. LP ( 1)Cl 4 / 46. RY*( 4)Si 3 1.56 8.42 0.103 11. LP ( 1)Cl 4 / 83. BD*( 1)Si 2 -Si 3 1.20 0.81 0.029 12. LP ( 2)Cl 4 / 42. RY*( 4)Si 2 0.61 9.48 0.069 12. LP ( 2)Cl 4 / 79. BD*( 1)Si 1 -Si 2 0.95 0.47 0.019 12. LP ( 2)Cl 4 / 83. BD*( 1)Si 2 -Si 3 5.07 0.47 0.045 12. LP ( 2)Cl 4 / 87. BD*( 1)Si 3 -Cl 5 2.62 0.34 0.027 12. LP ( 2)Cl 4 / 88. BD*( 1)Si 3 -Cl 6 2.62 0.34 0.027 13. LP ( 3)Cl 4 / 44. RY*( 2)Si 3 0.83 0.89 0.025 13. LP ( 3)Cl 4 / 87. BD*( 1)Si 3 -Cl 5 7.42 0.34 0.046 13. LP ( 3)Cl 4 / 88. BD*( 1)Si 3 -Cl 6 7.42 0.34 0.046 14. LP ( 1)Cl 5 / 43. RY*( 1)Si 3 1.87 1.27 0.043 14. LP ( 1)Cl 5 / 44. RY*( 2)Si 3 3.25 1.23 0.056 14. LP ( 1)Cl 5 / 45. RY*( 3)Si 3 0.94 1.15 0.029 14. LP ( 1)Cl 5 / 46. RY*( 4)Si 3 1.61 8.42 0.104 14. LP ( 1)Cl 5 / 83. BD*( 1)Si 2 -Si 3 1.12 0.81 0.028 15. LP ( 2)Cl 5 / 45. RY*( 3)Si 3 0.68 0.81 0.021 15. LP ( 2)Cl 5 / 83. BD*( 1)Si 2 -Si 3 5.40 0.47 0.046 15. LP ( 2)Cl 5 / 85. BD*( 1)Si 2 -Cl 8 1.10 0.34 0.018 15. LP ( 2)Cl 5 / 86. BD*( 1)Si 3 -Cl 4 2.77 0.34 0.028 15. LP ( 2)Cl 5 / 88. BD*( 1)Si 3 -Cl 6 2.63 0.34 0.027 16. LP ( 3)Cl 5 / 43. RY*( 1)Si 3 1.10 0.93 0.029 16. LP ( 3)Cl 5 / 48. RY*( 2)Cl 4 0.55 2.81 0.036 16. LP ( 3)Cl 5 / 86. BD*( 1)Si 3 -Cl 4 8.55 0.34 0.049 16. LP ( 3)Cl 5 / 88. BD*( 1)Si 3 -Cl 6 8.34 0.34 0.048 17. LP ( 1)Cl 6 / 43. RY*( 1)Si 3 1.87 1.27 0.043 17. LP ( 1)Cl 6 / 44. RY*( 2)Si 3 3.25 1.23 0.056 17. LP ( 1)Cl 6 / 45. RY*( 3)Si 3 0.94 1.15 0.029 17. LP ( 1)Cl 6 / 46. RY*( 4)Si 3 1.61 8.42 0.104 17. LP ( 1)Cl 6 / 83. BD*( 1)Si 2 -Si 3 1.12 0.81 0.028 18. LP ( 2)Cl 6 / 45. RY*( 3)Si 3 0.68 0.81 0.021 18. LP ( 2)Cl 6 / 83. BD*( 1)Si 2 -Si 3 5.40 0.47 0.046 18. LP ( 2)Cl 6 / 84. BD*( 1)Si 2 -Cl 7 1.10 0.34 0.018 18. LP ( 2)Cl 6 / 86. BD*( 1)Si 3 -Cl 4 2.77 0.34 0.028 18. LP ( 2)Cl 6 / 87. BD*( 1)Si 3 -Cl 5 2.63 0.34 0.027 19. LP ( 3)Cl 6 / 43. RY*( 1)Si 3 1.10 0.93 0.029 19. LP ( 3)Cl 6 / 48. RY*( 2)Cl 4 0.55 2.81 0.036 19. LP ( 3)Cl 6 / 86. BD*( 1)Si 3 -Cl 4 8.55 0.34 0.049 19. LP ( 3)Cl 6 / 87. BD*( 1)Si 3 -Cl 5 8.34 0.34 0.048 20. LP ( 1)Cl 7 / 39. RY*( 1)Si 2 2.76 1.34 0.054 20. LP ( 1)Cl 7 / 40. RY*( 2)Si 2 2.33 1.26 0.048 20. LP ( 1)Cl 7 / 42. RY*( 4)Si 2 1.80 9.82 0.119 20. LP ( 1)Cl 7 / 79. BD*( 1)Si 1 -Si 2 0.85 0.81 0.024 20. LP ( 1)Cl 7 / 83. BD*( 1)Si 2 -Si 3 0.85 0.81 0.024 21. LP ( 2)Cl 7 / 79. BD*( 1)Si 1 -Si 2 3.77 0.47 0.039 21. LP ( 2)Cl 7 / 81. BD*( 1)Si 1 -Cl 10 0.99 0.34 0.017 21. LP ( 2)Cl 7 / 83. BD*( 1)Si 2 -Si 3 3.77 0.47 0.039 21. LP ( 2)Cl 7 / 88. BD*( 1)Si 3 -Cl 6 0.99 0.34 0.017 22. LP ( 3)Cl 7 / 79. BD*( 1)Si 1 -Si 2 1.10 0.47 0.021 22. LP ( 3)Cl 7 / 83. BD*( 1)Si 2 -Si 3 1.10 0.47 0.021 22. LP ( 3)Cl 7 / 85. BD*( 1)Si 2 -Cl 8 10.50 0.34 0.054 23. LP ( 1)Cl 8 / 39. RY*( 1)Si 2 2.76 1.34 0.054 23. LP ( 1)Cl 8 / 40. RY*( 2)Si 2 2.33 1.26 0.048 23. LP ( 1)Cl 8 / 42. RY*( 4)Si 2 1.80 9.82 0.119 23. LP ( 1)Cl 8 / 79. BD*( 1)Si 1 -Si 2 0.85 0.81 0.024 23. LP ( 1)Cl 8 / 83. BD*( 1)Si 2 -Si 3 0.85 0.81 0.024 24. LP ( 2)Cl 8 / 79. BD*( 1)Si 1 -Si 2 3.77 0.47 0.039 24. LP ( 2)Cl 8 / 82. BD*( 1)Si 1 -Cl 11 0.99 0.34 0.017 24. LP ( 2)Cl 8 / 83. BD*( 1)Si 2 -Si 3 3.77 0.47 0.039 24. LP ( 2)Cl 8 / 87. BD*( 1)Si 3 -Cl 5 0.99 0.34 0.017 25. LP ( 3)Cl 8 / 79. BD*( 1)Si 1 -Si 2 1.10 0.47 0.021 25. LP ( 3)Cl 8 / 83. BD*( 1)Si 2 -Si 3 1.10 0.47 0.021 25. LP ( 3)Cl 8 / 84. BD*( 1)Si 2 -Cl 7 10.50 0.34 0.054 26. LP ( 1)Cl 9 / 35. RY*( 1)Si 1 2.70 1.27 0.052 26. LP ( 1)Cl 9 / 37. RY*( 3)Si 1 1.95 1.15 0.042 26. LP ( 1)Cl 9 / 38. RY*( 4)Si 1 1.56 8.42 0.103 26. LP ( 1)Cl 9 / 79. BD*( 1)Si 1 -Si 2 1.20 0.81 0.029 27. LP ( 2)Cl 9 / 42. RY*( 4)Si 2 0.61 9.48 0.069 27. LP ( 2)Cl 9 / 79. BD*( 1)Si 1 -Si 2 5.07 0.47 0.045 27. LP ( 2)Cl 9 / 81. BD*( 1)Si 1 -Cl 10 2.62 0.34 0.027 27. LP ( 2)Cl 9 / 82. BD*( 1)Si 1 -Cl 11 2.62 0.34 0.027 27. LP ( 2)Cl 9 / 83. BD*( 1)Si 2 -Si 3 0.95 0.47 0.019 28. LP ( 3)Cl 9 / 36. RY*( 2)Si 1 0.83 0.89 0.025 28. LP ( 3)Cl 9 / 81. BD*( 1)Si 1 -Cl 10 7.42 0.34 0.046 28. LP ( 3)Cl 9 / 82. BD*( 1)Si 1 -Cl 11 7.42 0.34 0.046 29. LP ( 1)Cl 10 / 35. RY*( 1)Si 1 1.87 1.27 0.043 29. LP ( 1)Cl 10 / 36. RY*( 2)Si 1 3.25 1.23 0.056 29. LP ( 1)Cl 10 / 37. RY*( 3)Si 1 0.94 1.15 0.029 29. LP ( 1)Cl 10 / 38. RY*( 4)Si 1 1.61 8.42 0.104 29. LP ( 1)Cl 10 / 79. BD*( 1)Si 1 -Si 2 1.12 0.81 0.028 30. LP ( 2)Cl 10 / 37. RY*( 3)Si 1 0.68 0.81 0.021 30. LP ( 2)Cl 10 / 79. BD*( 1)Si 1 -Si 2 5.40 0.47 0.046 30. LP ( 2)Cl 10 / 80. BD*( 1)Si 1 -Cl 9 2.77 0.34 0.028 30. LP ( 2)Cl 10 / 82. BD*( 1)Si 1 -Cl 11 2.63 0.34 0.027 30. LP ( 2)Cl 10 / 84. BD*( 1)Si 2 -Cl 7 1.10 0.34 0.018 31. LP ( 3)Cl 10 / 35. RY*( 1)Si 1 1.10 0.93 0.029 31. LP ( 3)Cl 10 / 68. RY*( 2)Cl 9 0.55 2.81 0.036 31. LP ( 3)Cl 10 / 80. BD*( 1)Si 1 -Cl 9 8.55 0.34 0.049 31. LP ( 3)Cl 10 / 82. BD*( 1)Si 1 -Cl 11 8.34 0.34 0.048 32. LP ( 1)Cl 11 / 35. RY*( 1)Si 1 1.87 1.27 0.043 32. LP ( 1)Cl 11 / 36. RY*( 2)Si 1 3.25 1.23 0.056 32. LP ( 1)Cl 11 / 37. RY*( 3)Si 1 0.94 1.15 0.029 32. LP ( 1)Cl 11 / 38. RY*( 4)Si 1 1.61 8.42 0.104 32. LP ( 1)Cl 11 / 79. BD*( 1)Si 1 -Si 2 1.12 0.81 0.028 33. LP ( 2)Cl 11 / 37. RY*( 3)Si 1 0.68 0.81 0.021 33. LP ( 2)Cl 11 / 79. BD*( 1)Si 1 -Si 2 5.40 0.47 0.046 33. LP ( 2)Cl 11 / 80. BD*( 1)Si 1 -Cl 9 2.77 0.34 0.028 33. LP ( 2)Cl 11 / 81. BD*( 1)Si 1 -Cl 10 2.63 0.34 0.027 33. LP ( 2)Cl 11 / 85. BD*( 1)Si 2 -Cl 8 1.10 0.34 0.018 34. LP ( 3)Cl 11 / 35. RY*( 1)Si 1 1.10 0.93 0.029 34. LP ( 3)Cl 11 / 68. RY*( 2)Cl 9 0.55 2.81 0.036 34. LP ( 3)Cl 11 / 80. BD*( 1)Si 1 -Cl 9 8.55 0.34 0.049 34. LP ( 3)Cl 11 / 81. BD*( 1)Si 1 -Cl 10 8.34 0.34 0.048 79. BD*( 1)Si 1 -Si 2 / 35. RY*( 1)Si 1 1.06 0.46 0.068 79. BD*( 1)Si 1 -Si 2 / 37. RY*( 3)Si 1 2.29 0.34 0.088 79. BD*( 1)Si 1 -Si 2 / 38. RY*( 4)Si 1 10.35 7.61 0.910 79. BD*( 1)Si 1 -Si 2 / 40. RY*( 2)Si 2 1.84 0.45 0.091 79. BD*( 1)Si 1 -Si 2 / 42. RY*( 4)Si 2 6.81 9.01 0.802 79. BD*( 1)Si 1 -Si 2 / 45. RY*( 3)Si 3 0.61 0.34 0.046 79. BD*( 1)Si 1 -Si 2 / 71. RY*( 1)Cl 10 0.65 4.67 0.178 79. BD*( 1)Si 1 -Si 2 / 75. RY*( 1)Cl 11 0.65 4.67 0.178 80. BD*( 1)Si 1 -Cl 9 / 35. RY*( 1)Si 1 0.72 0.59 0.065 80. BD*( 1)Si 1 -Cl 9 / 38. RY*( 4)Si 1 0.71 7.74 0.246 80. BD*( 1)Si 1 -Cl 9 / 67. RY*( 1)Cl 9 4.71 3.14 0.403 80. BD*( 1)Si 1 -Cl 9 / 68. RY*( 2)Cl 9 4.15 2.47 0.336 80. BD*( 1)Si 1 -Cl 9 / 70. RY*( 4)Cl 9 3.53 3.56 0.373 80. BD*( 1)Si 1 -Cl 9 / 83. BD*( 1)Si 2 -Si 3 3.07 0.13 0.047 81. BD*( 1)Si 1 -Cl 10 / 38. RY*( 4)Si 1 0.91 7.74 0.270 81. BD*( 1)Si 1 -Cl 10 / 71. RY*( 1)Cl 10 5.45 4.80 0.519 81. BD*( 1)Si 1 -Cl 10 / 72. RY*( 2)Cl 10 2.16 1.22 0.165 81. BD*( 1)Si 1 -Cl 10 / 74. RY*( 4)Cl 10 3.43 3.14 0.334 82. BD*( 1)Si 1 -Cl 11 / 38. RY*( 4)Si 1 0.91 7.74 0.270 82. BD*( 1)Si 1 -Cl 11 / 75. RY*( 1)Cl 11 5.45 4.80 0.519 82. BD*( 1)Si 1 -Cl 11 / 76. RY*( 2)Cl 11 2.16 1.22 0.165 82. BD*( 1)Si 1 -Cl 11 / 78. RY*( 4)Cl 11 3.43 3.13 0.334 83. BD*( 1)Si 2 -Si 3 / 37. RY*( 3)Si 1 0.61 0.34 0.046 83. BD*( 1)Si 2 -Si 3 / 40. RY*( 2)Si 2 1.84 0.45 0.091 83. BD*( 1)Si 2 -Si 3 / 42. RY*( 4)Si 2 6.81 9.01 0.802 83. BD*( 1)Si 2 -Si 3 / 43. RY*( 1)Si 3 1.06 0.46 0.068 83. BD*( 1)Si 2 -Si 3 / 45. RY*( 3)Si 3 2.29 0.34 0.088 83. BD*( 1)Si 2 -Si 3 / 46. RY*( 4)Si 3 10.35 7.61 0.910 83. BD*( 1)Si 2 -Si 3 / 51. RY*( 1)Cl 5 0.65 4.67 0.178 83. BD*( 1)Si 2 -Si 3 / 55. RY*( 1)Cl 6 0.65 4.67 0.178 84. BD*( 1)Si 2 -Cl 7 / 59. RY*( 1)Cl 7 4.02 4.22 0.484 84. BD*( 1)Si 2 -Cl 7 / 61. RY*( 3)Cl 7 3.01 2.40 0.317 84. BD*( 1)Si 2 -Cl 7 / 62. RY*( 4)Cl 7 2.23 2.33 0.269 85. BD*( 1)Si 2 -Cl 8 / 63. RY*( 1)Cl 8 4.02 4.22 0.484 85. BD*( 1)Si 2 -Cl 8 / 65. RY*( 3)Cl 8 3.01 2.40 0.317 85. BD*( 1)Si 2 -Cl 8 / 66. RY*( 4)Cl 8 2.23 2.33 0.269 86. BD*( 1)Si 3 -Cl 4 / 43. RY*( 1)Si 3 0.72 0.59 0.065 86. BD*( 1)Si 3 -Cl 4 / 46. RY*( 4)Si 3 0.71 7.74 0.246 86. BD*( 1)Si 3 -Cl 4 / 47. RY*( 1)Cl 4 4.71 3.14 0.403 86. BD*( 1)Si 3 -Cl 4 / 48. RY*( 2)Cl 4 4.15 2.47 0.336 86. BD*( 1)Si 3 -Cl 4 / 50. RY*( 4)Cl 4 3.53 3.56 0.373 86. BD*( 1)Si 3 -Cl 4 / 79. BD*( 1)Si 1 -Si 2 3.07 0.13 0.047 87. BD*( 1)Si 3 -Cl 5 / 46. RY*( 4)Si 3 0.91 7.74 0.270 87. BD*( 1)Si 3 -Cl 5 / 51. RY*( 1)Cl 5 5.45 4.80 0.519 87. BD*( 1)Si 3 -Cl 5 / 52. RY*( 2)Cl 5 2.16 1.22 0.165 87. BD*( 1)Si 3 -Cl 5 / 54. RY*( 4)Cl 5 3.43 3.14 0.334 88. BD*( 1)Si 3 -Cl 6 / 46. RY*( 4)Si 3 0.91 7.74 0.270 88. BD*( 1)Si 3 -Cl 6 / 55. RY*( 1)Cl 6 5.45 4.80 0.519 88. BD*( 1)Si 3 -Cl 6 / 56. RY*( 2)Cl 6 2.16 1.22 0.165 88. BD*( 1)Si 3 -Cl 6 / 58. RY*( 4)Cl 6 3.43 3.13 0.334 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Si3Cl8) 1. BD ( 1)Si 1 -Si 2 1.93922 -0.53024 81(g),82(g),84(g),85(g) 80(g),86(v),43(v) 2. BD ( 1)Si 1 -Cl 9 1.97608 -0.63089 81(g),82(g),79(g),83(v) 3. BD ( 1)Si 1 -Cl 10 1.97489 -0.63073 82(g),80(g),79(g),84(v) 4. BD ( 1)Si 1 -Cl 11 1.97489 -0.63073 81(g),80(g),79(g),85(v) 5. BD ( 1)Si 2 -Si 3 1.93922 -0.53024 87(g),88(g),84(g),85(g) 86(g),80(v),35(v) 6. BD ( 1)Si 2 -Cl 7 1.97972 -0.62608 85(g),81(v),88(v),79(g) 83(g) 7. BD ( 1)Si 2 -Cl 8 1.97972 -0.62608 84(g),82(v),87(v),79(g) 83(g) 8. BD ( 1)Si 3 -Cl 4 1.97608 -0.63089 87(g),88(g),83(g),79(v) 9. BD ( 1)Si 3 -Cl 5 1.97489 -0.63073 88(g),86(g),83(g),85(v) 10. BD ( 1)Si 3 -Cl 6 1.97489 -0.63073 87(g),86(g),83(g),84(v) 11. LP ( 1)Cl 4 1.98541 -0.70777 43(v),45(v),46(v),83(v) 12. LP ( 2)Cl 4 1.93274 -0.36822 83(v),88(v),87(v),79(r) 42(r) 13. LP ( 3)Cl 4 1.92337 -0.36609 87(v),88(v),44(v) 14. LP ( 1)Cl 5 1.98514 -0.70830 44(v),43(v),46(v),83(v) 45(v) 15. LP ( 2)Cl 5 1.93459 -0.36965 83(v),86(v),88(v),85(r) 45(v) 16. LP ( 3)Cl 5 1.92267 -0.36647 86(v),88(v),43(v),48(r) 17. LP ( 1)Cl 6 1.98514 -0.70830 44(v),43(v),46(v),83(v) 45(v) 18. LP ( 2)Cl 6 1.93459 -0.36965 83(v),86(v),87(v),84(r) 45(v) 19. LP ( 3)Cl 6 1.92267 -0.36647 86(v),87(v),43(v),48(r) 20. LP ( 1)Cl 7 1.98749 -0.70597 39(v),40(v),42(v),79(v) 83(v) 21. LP ( 2)Cl 7 1.94482 -0.36807 79(v),83(v),81(r),88(r) 22. LP ( 3)Cl 7 1.92056 -0.36754 85(v),83(v),79(v) 23. LP ( 1)Cl 8 1.98749 -0.70597 39(v),40(v),42(v),79(v) 83(v) 24. LP ( 2)Cl 8 1.94482 -0.36807 79(v),83(v),82(r),87(r) 25. LP ( 3)Cl 8 1.92056 -0.36754 84(v),79(v),83(v) 26. LP ( 1)Cl 9 1.98541 -0.70777 35(v),37(v),38(v),79(v) 27. LP ( 2)Cl 9 1.93274 -0.36822 79(v),82(v),81(v),83(r) 42(r) 28. LP ( 3)Cl 9 1.92337 -0.36609 81(v),82(v),36(v) 29. LP ( 1)Cl 10 1.98514 -0.70830 36(v),35(v),38(v),79(v) 37(v) 30. LP ( 2)Cl 10 1.93459 -0.36965 79(v),80(v),82(v),84(r) 37(v) 31. LP ( 3)Cl 10 1.92267 -0.36647 80(v),82(v),35(v),68(r) 32. LP ( 1)Cl 11 1.98514 -0.70830 36(v),35(v),38(v),79(v) 37(v) 33. LP ( 2)Cl 11 1.93459 -0.36965 79(v),80(v),81(v),85(r) 37(v) 34. LP ( 3)Cl 11 1.92267 -0.36647 80(v),81(v),35(v),68(r) 35. RY*( 1)Si 1 0.01530 0.56063 36. RY*( 2)Si 1 0.01451 0.52345 37. RY*( 3)Si 1 0.00803 0.44182 38. RY*( 4)Si 1 0.00088 7.71520 39. RY*( 1)Si 2 0.01154 0.63172 40. RY*( 2)Si 2 0.00846 0.55750 41. RY*( 3)Si 2 0.00556 0.35932 42. RY*( 4)Si 2 0.00123 9.11494 43. RY*( 1)Si 3 0.01530 0.56063 44. RY*( 2)Si 3 0.01451 0.52345 45. RY*( 3)Si 3 0.00803 0.44182 46. RY*( 4)Si 3 0.00088 7.71520 47. RY*( 1)Cl 4 0.00103 3.11246 48. RY*( 2)Cl 4 0.00026 2.44335 49. RY*( 3)Cl 4 0.00009 0.73377 50. RY*( 4)Cl 4 0.00001 3.53088 51. RY*( 1)Cl 5 0.00129 4.77433 52. RY*( 2)Cl 5 0.00022 1.18961 53. RY*( 3)Cl 5 0.00010 0.75759 54. RY*( 4)Cl 5 0.00002 3.10574 55. RY*( 1)Cl 6 0.00129 4.77430 56. RY*( 2)Cl 6 0.00022 1.18972 57. RY*( 3)Cl 6 0.00010 0.75758 58. RY*( 4)Cl 6 0.00002 3.10568 59. RY*( 1)Cl 7 0.00135 4.19109 60. RY*( 2)Cl 7 0.00092 0.72545 61. RY*( 3)Cl 7 0.00027 2.36841 62. RY*( 4)Cl 7 0.00002 2.29886 63. RY*( 1)Cl 8 0.00135 4.19106 64. RY*( 2)Cl 8 0.00092 0.72545 65. RY*( 3)Cl 8 0.00027 2.36843 66. RY*( 4)Cl 8 0.00002 2.29888 67. RY*( 1)Cl 9 0.00103 3.11246 68. RY*( 2)Cl 9 0.00026 2.44335 69. RY*( 3)Cl 9 0.00009 0.73377 70. RY*( 4)Cl 9 0.00001 3.53088 71. RY*( 1)Cl 10 0.00129 4.77432 72. RY*( 2)Cl 10 0.00022 1.18963 73. RY*( 3)Cl 10 0.00010 0.75758 74. RY*( 4)Cl 10 0.00002 3.10573 75. RY*( 1)Cl 11 0.00129 4.77431 76. RY*( 2)Cl 11 0.00022 1.18970 77. RY*( 3)Cl 11 0.00010 0.75759 78. RY*( 4)Cl 11 0.00002 3.10569 79. BD*( 1)Si 1 -Si 2 0.15067 0.10517 83(g),38(g),42(g),37(g) 40(g),86(v),35(g),71(v) 75(v),45(v) 80. BD*( 1)Si 1 -Cl 9 0.14424 -0.02823 86(r),84(v),85(v),82(g) 81(g),67(g),68(g),70(g) 83(v),38(g),35(g) 81. BD*( 1)Si 1 -Cl 10 0.15384 -0.02928 82(g),87(r),88(r),84(v) 85(v),80(g),71(g),74(g) 72(g),38(g) 82. BD*( 1)Si 1 -Cl 11 0.15384 -0.02928 81(g),88(r),87(r),85(v) 84(v),80(g),75(g),78(g) 76(g),38(g) 83. BD*( 1)Si 2 -Si 3 0.15067 0.10517 79(g),46(g),42(g),45(g) 40(g),80(v),43(g),51(v) 55(v),37(v) 84. BD*( 1)Si 2 -Cl 7 0.11412 -0.02862 85(g),88(v),81(v),86(v) 80(v),82(v),87(v),59(g) 61(g),62(g) 85. BD*( 1)Si 2 -Cl 8 0.11412 -0.02862 84(g),82(v),87(v),80(v) 86(v),88(v),81(v),63(g) 65(g),66(g) 86. BD*( 1)Si 3 -Cl 4 0.14424 -0.02823 80(r),84(v),85(v),88(g) 87(g),47(g),48(g),50(g) 79(v),46(g),43(g) 87. BD*( 1)Si 3 -Cl 5 0.15384 -0.02928 88(g),81(r),82(r),85(v) 84(v),86(g),51(g),54(g) 52(g),46(g) 88. BD*( 1)Si 3 -Cl 6 0.15384 -0.02928 87(g),82(r),81(r),84(v) 85(v),86(g),55(g),58(g) 56(g),46(g) ------------------------------- Total Lewis 176.44797 ( 99.1281%) Valence non-Lewis 1.43340 ( 0.8053%) Rydberg non-Lewis 0.11863 ( 0.0666%) ------------------------------- Total unit 1 178.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 991 LenP2D= 2233. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0001 0.0001 0.0002 2.5074 4.3046 6.6338 Low frequencies --- 7.9683 25.2286 45.8124 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 7.6759 25.2280 45.8124 Red. masses -- 34.8670 34.8230 34.3888 Frc consts -- 0.0012 0.0131 0.0425 IR Inten -- 0.0000 0.0077 0.7901 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.09 0.00 0.00 0.05 -0.13 -0.01 0.00 2 14 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.22 0.00 3 14 0.00 0.00 0.09 0.00 0.00 0.05 0.13 -0.01 0.00 4 17 0.00 0.00 -0.28 0.00 0.00 0.41 -0.14 0.33 0.00 5 17 -0.14 -0.31 0.30 0.22 0.17 -0.05 0.37 0.01 0.00 6 17 0.14 0.31 0.30 -0.22 -0.17 -0.05 0.37 0.01 0.00 7 17 0.07 0.00 0.00 0.00 -0.26 -0.31 0.00 -0.24 -0.02 8 17 -0.07 0.00 0.00 0.00 0.26 -0.31 0.00 -0.24 0.02 9 17 0.00 0.00 0.28 0.00 0.00 0.41 0.14 0.33 0.00 10 17 0.14 -0.31 -0.30 0.22 -0.17 -0.05 -0.37 0.01 0.00 11 17 -0.14 0.31 -0.30 -0.22 0.17 -0.05 -0.37 0.01 0.00 4 5 6 A A A Frequencies -- 65.3132 66.9769 78.9992 Red. masses -- 34.4206 34.7683 34.3413 Frc consts -- 0.0865 0.0919 0.1263 IR Inten -- 2.9185 0.0000 2.3197 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.11 0.00 0.00 -0.12 0.13 -0.16 0.00 2 14 0.00 0.00 -0.23 0.00 0.00 0.00 0.04 0.00 0.00 3 14 0.00 0.00 -0.11 0.00 0.00 0.12 0.13 0.16 0.00 4 17 0.00 0.00 0.05 0.00 0.00 0.03 0.44 -0.23 0.00 5 17 0.35 -0.18 0.04 -0.30 0.16 -0.02 -0.13 0.20 -0.04 6 17 -0.35 0.18 0.04 0.30 -0.16 -0.02 -0.13 0.20 0.04 7 17 0.00 0.38 0.05 0.50 0.00 0.00 -0.30 0.00 0.00 8 17 0.00 -0.38 0.05 -0.50 0.00 0.00 -0.30 0.00 0.00 9 17 0.00 0.00 0.05 0.00 0.00 -0.03 0.44 0.23 0.00 10 17 0.35 0.18 0.04 0.30 0.16 0.02 -0.13 -0.20 -0.04 11 17 -0.35 -0.18 0.04 -0.30 -0.16 0.02 -0.13 -0.20 0.04 7 8 9 A A A Frequencies -- 102.4707 103.6327 110.1265 Red. masses -- 34.4890 34.6691 34.8033 Frc consts -- 0.2134 0.2194 0.2487 IR Inten -- 0.4551 0.0000 0.0045 Atom AN X Y Z X Y Z X Y Z 1 14 -0.17 0.07 0.00 0.00 0.00 -0.15 -0.03 -0.10 0.00 2 14 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 14 0.17 0.07 0.00 0.00 0.00 0.15 -0.03 0.10 0.00 4 17 0.49 -0.31 0.00 0.00 0.00 0.31 -0.04 0.10 0.00 5 17 0.20 0.14 -0.06 -0.29 0.05 0.10 -0.21 0.26 -0.12 6 17 0.20 0.14 0.06 0.29 -0.05 0.10 -0.21 0.26 0.12 7 17 0.00 -0.02 -0.01 -0.43 0.00 0.00 0.47 0.00 0.00 8 17 0.00 -0.02 0.01 0.43 0.00 0.00 0.47 0.00 0.00 9 17 -0.49 -0.31 0.00 0.00 0.00 -0.31 -0.04 -0.10 0.00 10 17 -0.20 0.14 0.06 0.29 0.05 -0.10 -0.21 -0.26 -0.12 11 17 -0.20 0.14 -0.06 -0.29 -0.05 -0.10 -0.21 -0.26 0.12 10 11 12 A A A Frequencies -- 117.2107 137.4664 156.8541 Red. masses -- 34.8646 34.1555 33.6192 Frc consts -- 0.2822 0.3803 0.4873 IR Inten -- 0.0021 3.8385 9.4563 Atom AN X Y Z X Y Z X Y Z 1 14 -0.03 -0.05 0.00 0.00 0.00 -0.08 0.20 -0.22 0.00 2 14 0.00 0.09 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 3 14 0.03 -0.05 0.00 0.00 0.00 -0.08 0.20 0.22 0.00 4 17 0.01 -0.03 0.00 0.00 0.00 0.40 0.15 0.32 0.00 5 17 0.19 -0.22 0.12 -0.28 -0.13 -0.02 -0.20 -0.16 0.26 6 17 0.19 -0.22 -0.12 0.28 0.13 -0.02 -0.20 -0.16 -0.26 7 17 0.00 0.48 0.27 0.00 0.26 -0.17 0.04 0.00 0.00 8 17 0.00 0.48 -0.27 0.00 -0.26 -0.17 0.04 0.00 0.00 9 17 -0.01 -0.03 0.00 0.00 0.00 0.40 0.15 -0.32 0.00 10 17 -0.19 -0.22 -0.12 -0.28 0.13 -0.02 -0.20 0.16 0.26 11 17 -0.19 -0.22 0.12 0.28 -0.13 -0.02 -0.20 0.16 -0.26 13 14 15 A A A Frequencies -- 162.8636 168.8475 193.7753 Red. masses -- 33.6633 33.4426 32.8961 Frc consts -- 0.5261 0.5617 0.7278 IR Inten -- 12.2219 0.0000 2.4313 Atom AN X Y Z X Y Z X Y Z 1 14 0.08 -0.25 0.00 0.00 0.00 -0.33 0.00 0.00 -0.29 2 14 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.36 3 14 -0.08 -0.25 0.00 0.00 0.00 0.33 0.00 0.00 -0.29 4 17 -0.22 -0.14 0.00 0.00 0.00 -0.35 0.00 0.00 0.20 5 17 0.04 0.16 -0.31 0.08 0.30 0.17 0.02 -0.26 -0.17 6 17 0.04 0.16 0.31 -0.08 -0.30 0.17 -0.02 0.26 -0.17 7 17 0.00 0.11 0.28 -0.13 0.00 0.00 0.00 -0.28 0.22 8 17 0.00 0.11 -0.28 0.13 0.00 0.00 0.00 0.28 0.22 9 17 0.22 -0.14 0.00 0.00 0.00 0.35 0.00 0.00 0.20 10 17 -0.04 0.16 0.31 -0.08 0.30 -0.17 0.02 0.26 -0.17 11 17 -0.04 0.16 -0.31 0.08 -0.30 -0.17 -0.02 -0.26 -0.17 16 17 18 A A A Frequencies -- 210.4800 215.4577 281.4187 Red. masses -- 32.3806 31.2081 33.3405 Frc consts -- 0.8452 0.8536 1.5557 IR Inten -- 3.7993 69.1423 2.6446 Atom AN X Y Z X Y Z X Y Z 1 14 -0.28 0.05 0.00 0.30 0.29 0.00 -0.26 -0.18 0.00 2 14 0.00 -0.46 0.00 0.43 0.00 0.00 0.00 0.18 0.00 3 14 0.28 0.05 0.00 0.30 -0.29 0.00 0.26 -0.18 0.00 4 17 0.22 0.24 0.00 -0.05 0.21 0.00 0.16 0.23 0.00 5 17 -0.17 -0.01 0.02 -0.11 -0.06 -0.26 -0.04 -0.16 -0.28 6 17 -0.17 -0.01 -0.02 -0.11 -0.06 0.26 -0.04 -0.16 0.28 7 17 0.00 -0.07 0.38 -0.15 0.00 0.00 0.00 0.15 -0.27 8 17 0.00 -0.07 -0.38 -0.15 0.00 0.00 0.00 0.15 0.27 9 17 -0.22 0.24 0.00 -0.05 -0.21 0.00 -0.16 0.23 0.00 10 17 0.17 -0.01 -0.02 -0.11 0.06 -0.26 0.04 -0.16 0.28 11 17 0.17 -0.01 0.02 -0.11 0.06 0.26 0.04 -0.16 -0.28 19 20 21 A A A Frequencies -- 362.6152 437.4756 518.0411 Red. masses -- 31.9547 31.0886 29.9040 Frc consts -- 2.4756 3.5056 4.7283 IR Inten -- 84.0760 72.5350 1.7891 Atom AN X Y Z X Y Z X Y Z 1 14 0.12 0.10 0.00 0.35 0.17 0.00 0.00 0.00 -0.26 2 14 0.62 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.77 3 14 0.12 -0.10 0.00 -0.35 0.17 0.00 0.00 0.00 -0.26 4 17 -0.27 -0.20 0.00 0.16 0.11 0.00 0.00 0.00 0.01 5 17 -0.01 0.17 0.23 0.03 -0.12 -0.14 0.00 0.05 0.09 6 17 -0.01 0.17 -0.24 0.03 -0.12 0.14 0.00 -0.05 0.09 7 17 -0.05 0.00 0.00 0.00 -0.21 0.27 0.00 0.19 -0.28 8 17 -0.05 0.00 0.00 0.00 -0.21 -0.27 0.00 -0.19 -0.28 9 17 -0.27 0.20 0.00 -0.16 0.11 0.00 0.00 0.00 0.01 10 17 -0.01 -0.17 0.23 -0.03 -0.12 0.14 0.00 -0.05 0.09 11 17 -0.01 -0.17 -0.23 -0.03 -0.12 -0.14 0.00 0.05 0.09 22 23 24 A A A Frequencies -- 525.2804 527.5258 537.2551 Red. masses -- 30.0720 30.0505 29.2121 Frc consts -- 4.8887 4.9271 4.9679 IR Inten -- 21.6071 0.0000 15.3963 Atom AN X Y Z X Y Z X Y Z 1 14 -0.18 0.56 0.00 0.00 0.00 0.59 -0.25 -0.41 0.00 2 14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 3 14 -0.18 -0.56 0.00 0.00 0.00 -0.59 0.25 -0.41 0.00 4 17 0.22 0.18 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 5 17 -0.01 0.12 0.14 -0.02 0.15 0.22 -0.02 0.10 0.12 6 17 -0.01 0.12 -0.14 0.02 -0.15 0.22 -0.02 0.10 -0.12 7 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.15 8 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 -0.15 9 17 0.22 -0.18 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 10 17 -0.01 -0.12 0.14 0.02 0.15 -0.22 0.02 0.10 -0.12 11 17 -0.01 -0.12 -0.14 -0.02 -0.15 -0.22 0.02 0.10 0.12 25 26 27 A A A Frequencies -- 540.9523 542.2020 548.6575 Red. masses -- 30.1222 29.9169 28.5158 Frc consts -- 5.1934 5.1819 5.0575 IR Inten -- 230.0231 121.3961 61.9341 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.54 -0.42 0.40 0.00 -0.51 -0.12 0.00 2 14 0.00 0.00 0.34 0.00 0.23 0.00 0.62 0.00 0.00 3 14 0.00 0.00 0.54 0.42 0.40 0.00 -0.51 0.12 0.00 4 17 0.00 0.00 -0.02 -0.25 -0.20 0.00 0.13 0.09 0.00 5 17 0.02 -0.14 -0.20 -0.01 -0.07 -0.08 0.03 -0.04 -0.05 6 17 -0.02 0.14 -0.20 -0.01 -0.07 0.08 0.03 -0.04 0.05 7 17 0.00 0.10 -0.14 0.00 -0.07 0.08 -0.03 0.00 0.00 8 17 0.00 -0.10 -0.14 0.00 -0.07 -0.08 -0.03 0.00 0.00 9 17 0.00 0.00 -0.02 0.25 -0.20 0.00 0.13 -0.09 0.00 10 17 0.02 0.14 -0.20 0.01 -0.07 0.08 0.03 0.04 -0.05 11 17 -0.02 -0.14 -0.20 0.01 -0.07 -0.08 0.03 0.04 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 14 and mass 27.97693 Atom 3 has atomic number 14 and mass 27.97693 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Molecular mass: 363.68161 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5071.223668770.739869193.11014 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01708 0.00988 0.00942 Rotational constants (GHZ): 0.35588 0.20577 0.19631 Zero-point vibrational energy 40616.9 (Joules/Mol) 9.70767 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.04 36.30 65.91 93.97 96.36 (Kelvin) 113.66 147.43 149.10 158.45 168.64 197.78 225.68 234.32 242.93 278.80 302.83 310.00 404.90 521.72 629.43 745.34 755.76 758.99 772.99 778.31 780.11 789.39 Zero-point correction= 0.015470 (Hartree/Particle) Thermal correction to Energy= 0.032863 Thermal correction to Enthalpy= 0.033807 Thermal correction to Gibbs Free Energy= -0.036238 Sum of electronic and zero-point Energies= -131.452994 Sum of electronic and thermal Energies= -131.435601 Sum of electronic and thermal Enthalpies= -131.434657 Sum of electronic and thermal Free Energies= -131.504702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.622 51.522 147.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.567 Rotational 0.889 2.981 34.369 Vibrational 18.844 45.561 69.486 Vibration 1 0.593 1.987 8.537 Vibration 2 0.593 1.985 6.173 Vibration 3 0.595 1.979 4.990 Vibration 4 0.597 1.971 4.290 Vibration 5 0.598 1.970 4.240 Vibration 6 0.600 1.963 3.916 Vibration 7 0.605 1.947 3.407 Vibration 8 0.605 1.946 3.385 Vibration 9 0.606 1.941 3.267 Vibration 10 0.608 1.935 3.146 Vibration 11 0.614 1.916 2.839 Vibration 12 0.621 1.895 2.587 Vibration 13 0.623 1.888 2.516 Vibration 14 0.625 1.881 2.448 Vibration 15 0.635 1.849 2.191 Vibration 16 0.643 1.825 2.040 Vibration 17 0.645 1.817 1.997 Vibration 18 0.681 1.708 1.525 Vibration 19 0.736 1.549 1.111 Vibration 20 0.798 1.388 0.835 Vibration 21 0.873 1.210 0.615 Vibration 22 0.880 1.194 0.598 Vibration 23 0.882 1.189 0.593 Vibration 24 0.892 1.168 0.571 Vibration 25 0.896 1.160 0.563 Vibration 26 0.897 1.157 0.561 Vibration 27 0.904 1.143 0.547 Q Log10(Q) Ln(Q) Total Bot 0.465813D+17 16.668211 38.379975 Total V=0 0.608100D+24 23.783975 54.764626 Vib (Bot) 0.236060D+02 1.373022 3.161500 Vib (Bot) 1 0.269952D+02 1.431286 3.295658 Vib (Bot) 2 0.820902D+01 0.914291 2.105234 Vib (Bot) 3 0.451414D+01 0.654575 1.507214 Vib (Bot) 4 0.315969D+01 0.499645 1.150474 Vib (Bot) 5 0.308055D+01 0.488628 1.125108 Vib (Bot) 6 0.260731D+01 0.416193 0.958319 Vib (Bot) 7 0.200183D+01 0.301426 0.694060 Vib (Bot) 8 0.197892D+01 0.296429 0.682553 Vib (Bot) 9 0.185974D+01 0.269451 0.620435 Vib (Bot) 10 0.174462D+01 0.241701 0.556537 Vib (Bot) 11 0.148017D+01 0.170311 0.392156 Vib (Bot) 12 0.129011D+01 0.110627 0.254729 Vib (Bot) 13 0.124022D+01 0.093498 0.215286 Vib (Bot) 14 0.119399D+01 0.076999 0.177298 Vib (Bot) 15 0.103142D+01 0.013434 0.030933 Vib (Bot) 16 0.943453D+00 -0.025280 -0.058209 Vib (Bot) 17 0.919795D+00 -0.036309 -0.083604 Vib (Bot) 18 0.682675D+00 -0.165786 -0.381736 Vib (Bot) 19 0.504587D+00 -0.297064 -0.684016 Vib (Bot) 20 0.395949D+00 -0.402361 -0.926470 Vib (Bot) 21 0.312144D+00 -0.505645 -1.164290 Vib (Bot) 22 0.305800D+00 -0.514562 -1.184823 Vib (Bot) 23 0.303866D+00 -0.517318 -1.191168 Vib (Bot) 24 0.295662D+00 -0.529204 -1.218538 Vib (Bot) 25 0.292618D+00 -0.533699 -1.228888 Vib (Bot) 26 0.291598D+00 -0.535216 -1.232380 Vib (Bot) 27 0.286399D+00 -0.543029 -1.250371 Vib (V=0) 0.308167D+09 8.488786 19.546151 Vib (V=0) 1 0.274998D+02 1.439329 3.314178 Vib (V=0) 2 0.872423D+01 0.940727 2.166105 Vib (V=0) 3 0.504174D+01 0.702581 1.617752 Vib (V=0) 4 0.369901D+01 0.568085 1.308064 Vib (V=0) 5 0.362086D+01 0.558812 1.286712 Vib (V=0) 6 0.315482D+01 0.498975 1.148931 Vib (V=0) 7 0.256332D+01 0.408804 0.941305 Vib (V=0) 8 0.254111D+01 0.405024 0.932602 Vib (V=0) 9 0.242578D+01 0.384851 0.886152 Vib (V=0) 10 0.231486D+01 0.364524 0.839347 Vib (V=0) 11 0.206234D+01 0.314360 0.723840 Vib (V=0) 12 0.188361D+01 0.274992 0.633192 Vib (V=0) 13 0.183721D+01 0.264159 0.608250 Vib (V=0) 14 0.179445D+01 0.253932 0.584699 Vib (V=0) 15 0.164622D+01 0.216488 0.498482 Vib (V=0) 16 0.156776D+01 0.195279 0.449646 Vib (V=0) 17 0.154691D+01 0.189465 0.436260 Vib (V=0) 18 0.134619D+01 0.129108 0.297282 Vib (V=0) 19 0.121036D+01 0.082914 0.190916 Vib (V=0) 20 0.113779D+01 0.056062 0.129087 Vib (V=0) 21 0.108944D+01 0.037201 0.085660 Vib (V=0) 22 0.108610D+01 0.035870 0.082594 Vib (V=0) 23 0.108509D+01 0.035467 0.081666 Vib (V=0) 24 0.108088D+01 0.033776 0.077771 Vib (V=0) 25 0.107933D+01 0.033155 0.076342 Vib (V=0) 26 0.107882D+01 0.032948 0.075865 Vib (V=0) 27 0.107622D+01 0.031899 0.073451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.272607D+09 8.435537 19.423542 Rotational 0.723856D+07 6.859652 15.794933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000014046 0.000032030 0.000000817 2 14 -0.000000026 0.000079724 0.000000160 3 14 -0.000014014 0.000031922 0.000000363 4 17 -0.000002166 -0.000003296 0.000000269 5 17 0.000011603 -0.000020320 -0.000001533 6 17 0.000011908 -0.000020150 0.000001034 7 17 0.000000016 -0.000028027 0.000008087 8 17 -0.000000010 -0.000028012 -0.000008603 9 17 0.000002162 -0.000003285 0.000000187 10 17 -0.000011960 -0.000020080 0.000000952 11 17 -0.000011559 -0.000020507 -0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079724 RMS 0.000019648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00008 0.00084 0.00273 0.00555 0.00590 Eigenvalues --- 0.00811 0.01370 0.01409 0.01597 0.01813 Eigenvalues --- 0.02441 0.03129 0.03374 0.03607 0.04669 Eigenvalues --- 0.05425 0.05451 0.09960 0.16001 0.22780 Eigenvalues --- 0.30705 0.31548 0.31894 0.32254 0.32752 Eigenvalues --- 0.33404 0.33504 Angle between quadratic step and forces= 65.11 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000022 0.000000 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.82068 0.00001 0.00000 -0.00007 -0.00007 -3.82075 Y1 -0.66428 0.00003 0.00000 0.00032 0.00029 -0.66399 Z1 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00009 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.64590 0.00008 0.00000 0.00038 0.00035 1.64625 Z2 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 X3 3.82068 -0.00001 0.00000 0.00007 0.00007 3.82075 Y3 -0.66428 0.00003 0.00000 0.00032 0.00029 -0.66399 Z3 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 X4 6.97653 0.00000 0.00000 -0.00031 -0.00031 6.97622 Y4 1.90118 0.00000 0.00000 0.00080 0.00078 1.90195 Z4 -0.00050 0.00000 0.00000 0.00036 0.00036 -0.00014 X5 3.98862 0.00001 0.00000 0.00112 0.00112 3.98974 Y5 -3.01742 -0.00002 0.00000 0.00002 0.00000 -3.01742 Z5 -3.31946 0.00000 0.00000 0.00009 0.00009 -3.31936 X6 3.98902 0.00001 0.00000 0.00082 0.00082 3.98984 Y6 -3.01671 -0.00002 0.00000 -0.00064 -0.00066 -3.01737 Z6 3.31992 0.00000 0.00000 -0.00066 -0.00065 3.31926 X7 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 Y7 4.00232 -0.00003 0.00000 -0.00065 -0.00067 4.00165 Z7 -3.34588 0.00001 0.00000 -0.00050 -0.00050 -3.34639 X8 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 Y8 4.00226 -0.00003 0.00000 -0.00048 -0.00050 4.00176 Z8 3.34592 -0.00001 0.00000 0.00034 0.00034 3.34626 X9 -6.97653 0.00000 0.00000 0.00031 0.00031 -6.97622 Y9 1.90118 0.00000 0.00000 0.00080 0.00078 1.90196 Z9 0.00022 0.00000 0.00000 -0.00014 -0.00015 0.00008 X10 -3.98867 -0.00001 0.00000 -0.00106 -0.00107 -3.98974 Y10 -3.01722 -0.00002 0.00000 -0.00008 -0.00010 -3.01732 Z10 3.31958 0.00000 0.00000 -0.00012 -0.00012 3.31946 X11 -3.98897 -0.00001 0.00000 -0.00087 -0.00087 -3.98984 Y11 -3.01692 -0.00002 0.00000 -0.00054 -0.00056 -3.01748 Z11 -3.31979 0.00000 0.00000 0.00062 0.00062 -3.31917 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-6.867708D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 15:14:12 2010.